2,4,6,8-Nonatetraenamide,N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)-(CAS No. 56281-36-8)

Details:

【Name】
2,4,6,8-Nonatetraenamide,N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)-
【CAS Registry number】
56281-36-8
【Synonyms】
2,4,6,8-Nonatetraenamide,N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)-
Molrelinid
Motretinide
Ro 11-1430
Tasmadem
Tasmaderm
【EINECS(EC#)】
260-094-6
【Molecular Formula】
C23H31 N O2 (Products with the same molecular formula)
【Molecular Weight】
353.49774
【Inchi】
InChI=1/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/b11-9+,13-12+,16-10+,17-14+
【Canonical SMILES】
CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C
【Isomers smiles】
CCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C(=C(C=C1C)OC)C)C
【MOL File】
56281-36-8.mol
Chemical and Physical Properties
【Density】
0.996g/cm3
【Boiling Point】
560.3°Cat760mmHg
【Refractive Index】
1.55
【Flash Point】
292.7°C
【Computed Properties】
Molecular Weight:353.49774 [g/mol]
Molecular Formula:C23H31NO2
XLogP3-AA:6.2
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:7
Tautomer Count:2
Exact Mass:353.235479
MonoIsotopic Mass:353.235479
Topological Polar Surface Area:38.3
Heavy Atom Count:26
Formal Charge:0
Complexity:571
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:4
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:62