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

C29H24ClFN2O2 — CID 135815524

IUPAC(3E)-1-(4-chlorophenyl)-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/1c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClFN2O2/c1-17-9-11-18(12-10-17)28(35)27-25(21-5-2-3-6-22(21)31)26-23(7-4-8-24(26)34)33(29(27)32)20-15-13-19(30)14-16-20/h2-3,5-6,9-16,25,32,35H,4,7-8H2,1H3/b28-27+,32-29-
InChIKeyMGSYCWKCPFIAJZ-JMGIWBCSSA-N
MW486.97 g/mol
LogP7.34
Rot. Bonds3

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

(3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135815524) has the molecular formula C29H24ClFN2O2 and a molecular weight of 486.97 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135815524
Molecular FormulaC29H24ClFN2O2
Molecular Weight486.97 g/mol
Exact Mass486.15
IUPAC Name(3E)-1-(4-chlorophenyl)-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/1c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClFN2O2/c1-17-9-11-18(12-10-17)28(35)27-25(21-5-2-3-6-22(21)31)26-23(7-4-8-24(26)34)33(29(27)32)20-15-13-19(30)14-16-20/h2-3,5-6,9-16,25,32,35H,4,7-8H2,1H3/b28-27+,32-29-
InChIKeyMGSYCWKCPFIAJZ-JMGIWBCSSA-N
XLogP7.34
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 57.34
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-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135815524) is (3E)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-1-(4-chlorophenyl)-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/1c1ccc(Cl)cc1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is MGSYCWKCPFIAJZ-JMGIWBCSSA-N. The full InChI is InChI=1S/C29H24ClFN2O2/c1-17-9-11-18(12-10-17)28(35)27-25(21-5-2-3-6-22(21)31)26-23(7-4-8-24(26)34)33(29(27)32)20-15-13-19(30)14-16-20/h2-3,5-6,9-16,25,32,35H,4,7-8H2,1H3/b28-27+,32-29-.
What are the key properties of (3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 486.97 g/mol, XLogP of 7.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-chlorophenyl)-4-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135815524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).