(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid

C41H35N3O2 — CID 123432724

IUPAC(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(N4CCCc5cc(/C=C(\C#N)C(=O)O)ccc54)cc3)cc2)cc1
InChIInChI=1S/C41H35N3O2/c1-29-5-16-37(17-6-29)44(38-18-7-30(2)8-19-38)39-22-13-32(14-23-39)10-9-31-11-20-36(21-12-31)43-25-3-4-34-26-33(15-24-40(34)43)27-35(28-42)41(45)46/h5-24,26-27H,3-4,25H2,1-2H3,(H,45,46)/b10-9?,35-27+
InChIKeyFJELKWTWJMLWIA-UBGUJARKSA-N
MW601.75 g/mol
LogP10.02
Rot. Bonds8

About (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid

(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid (PubChem CID 123432724) has the molecular formula C41H35N3O2 and a molecular weight of 601.75 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
PubChem CID123432724
Molecular FormulaC41H35N3O2
Molecular Weight601.75 g/mol
Exact Mass601.27
IUPAC Name(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(N4CCCc5cc(/C=C(\C#N)C(=O)O)ccc54)cc3)cc2)cc1
InChIInChI=1S/C41H35N3O2/c1-29-5-16-37(17-6-29)44(38-18-7-30(2)8-19-38)39-22-13-32(14-23-39)10-9-31-11-20-36(21-12-31)43-25-3-4-34-26-33(15-24-40(34)43)27-35(28-42)41(45)46/h5-24,26-27H,3-4,25H2,1-2H3,(H,45,46)/b10-9?,35-27+
InChIKeyFJELKWTWJMLWIA-UBGUJARKSA-N
XLogP10.02
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 91075714
(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid
CID 88907076
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid
CID 102108800
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123460665
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
CID 91260674
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid (CID 123432724) is (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(N4CCCc5cc(/C=C(\C#N)C(=O)O)ccc54)cc3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
The InChIKey is FJELKWTWJMLWIA-UBGUJARKSA-N. The full InChI is InChI=1S/C41H35N3O2/c1-29-5-16-37(17-6-29)44(38-18-7-30(2)8-19-38)39-22-13-32(14-23-39)10-9-31-11-20-36(21-12-31)43-25-3-4-34-26-33(15-24-40(34)43)27-35(28-42)41(45)46/h5-24,26-27H,3-4,25H2,1-2H3,(H,45,46)/b10-9?,35-27+.
What are the key properties of (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid has a molecular weight of 601.75 g/mol, XLogP of 10.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 123432724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).