(3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

C30H26ClFN2O2 — CID 135734452

IUPAC(3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2F)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C
InChIInChI=1S/C30H26ClFN2O2/c1-17-13-15-19(16-14-17)29(36)28-26(20-7-3-4-9-22(20)32)27-24(11-6-12-25(27)35)34(30(28)33)23-10-5-8-21(31)18(23)2/h3-5,7-10,13-16,26,33,36H,6,11-12H2,1-2H3/b29-28+,33-30-
InChIKeyJXRNXGWDVIHZBS-ITZMRVJLSA-N
MW501.00 g/mol
LogP7.65
Rot. Bonds3

About (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135734452) has the molecular formula C30H26ClFN2O2 and a molecular weight of 501.00 g/mol. Its IUPAC name is (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135734452
Molecular FormulaC30H26ClFN2O2
Molecular Weight501.00 g/mol
Exact Mass500.17
IUPAC Name(3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2F)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C
InChIInChI=1S/C30H26ClFN2O2/c1-17-13-15-19(16-14-17)29(36)28-26(20-7-3-4-9-22(20)32)27-24(11-6-12-25(27)35)34(30(28)33)23-10-5-8-21(31)18(23)2/h3-5,7-10,13-16,26,33,36H,6,11-12H2,1-2H3/b29-28+,33-30-
InChIKeyJXRNXGWDVIHZBS-ITZMRVJLSA-N
XLogP7.65
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135734452) is (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2F)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C.
What is the InChIKey of (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is JXRNXGWDVIHZBS-ITZMRVJLSA-N. The full InChI is InChI=1S/C30H26ClFN2O2/c1-17-13-15-19(16-14-17)29(36)28-26(20-7-3-4-9-22(20)32)27-24(11-6-12-25(27)35)34(30(28)33)23-10-5-8-21(31)18(23)2/h3-5,7-10,13-16,26,33,36H,6,11-12H2,1-2H3/b29-28+,33-30-.
What are the key properties of (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 501.00 g/mol, XLogP of 7.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135734452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).