(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

C32H31ClN2O3 — CID 135707474

IUPAC(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1
InChIInChI=1S/C32H31ClN2O3/c1-19-5-7-21(8-6-19)30(37)29-27(20-9-15-24(38-4)16-10-20)28-25(17-32(2,3)18-26(28)36)35(31(29)34)23-13-11-22(33)12-14-23/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-
InChIKeyLIKAAIOGJVUYRO-NLVGGGPJSA-N
MW527.06 g/mol
LogP7.85
Rot. Bonds4

About (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135707474) has the molecular formula C32H31ClN2O3 and a molecular weight of 527.06 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135707474
Molecular FormulaC32H31ClN2O3
Molecular Weight527.06 g/mol
Exact Mass526.20
IUPAC Name(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1
InChIInChI=1S/C32H31ClN2O3/c1-19-5-7-21(8-6-19)30(37)29-27(20-9-15-24(38-4)16-10-20)28-25(17-32(2,3)18-26(28)36)35(31(29)34)23-13-11-22(33)12-14-23/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-
InChIKeyLIKAAIOGJVUYRO-NLVGGGPJSA-N
XLogP7.85
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 135707474) is (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is LIKAAIOGJVUYRO-NLVGGGPJSA-N. The full InChI is InChI=1S/C32H31ClN2O3/c1-19-5-7-21(8-6-19)30(37)29-27(20-9-15-24(38-4)16-10-20)28-25(17-32(2,3)18-26(28)36)35(31(29)34)23-13-11-22(33)12-14-23/h5-16,27,34,37H,17-18H2,1-4H3/b30-29+,34-31-.
What are the key properties of (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 527.06 g/mol, XLogP of 7.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135707474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).