N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide

C32H28N2O2 — CID 89336972

IUPACN-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide
SMILESC=CC(=C\C(C)=C(C)C)/C(=N\C(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C32H28N2O2/c1-5-23(20-22(4)21(2)3)29(24-14-8-6-9-15-24)34-32(36)28-26-18-12-13-19-27(26)33-30(31(28)35)25-16-10-7-11-17-25/h5-20,35H,1H2,2-4H3/b23-20+,34-29+
InChIKeyYNHCWDMVRKOQGD-KAIBAPCXSA-N
MW472.59 g/mol
LogP7.71
Rot. Bonds6

About N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide

N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide (PubChem CID 89336972) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide
PubChem CID89336972
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC NameN-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide
SMILESC=CC(=C\C(C)=C(C)C)/C(=N\C(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C32H28N2O2/c1-5-23(20-22(4)21(2)3)29(24-14-8-6-9-15-24)34-32(36)28-26-18-12-13-19-27(26)33-30(31(28)35)25-16-10-7-11-17-25/h5-20,35H,1H2,2-4H3/b23-20+,34-29+
InChIKeyYNHCWDMVRKOQGD-KAIBAPCXSA-N
XLogP7.71
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide (CID 89336972) is N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide is C=CC(=C\C(C)=C(C)C)/C(=N\C(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide?
The InChIKey is YNHCWDMVRKOQGD-KAIBAPCXSA-N. The full InChI is InChI=1S/C32H28N2O2/c1-5-23(20-22(4)21(2)3)29(24-14-8-6-9-15-24)34-32(36)28-26-18-12-13-19-27(26)33-30(31(28)35)25-16-10-7-11-17-25/h5-20,35H,1H2,2-4H3/b23-20+,34-29+.
What are the key properties of N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide?
N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-ethenyl-4,5-dimethyl-1-phenylhexa-2,4-dienylidene]-3-hydroxy-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 89336972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).