(3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

C30H25Cl2FN2O2 — CID 135605669

IUPAC(3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1
InChIInChI=1S/C30H25Cl2FN2O2/c1-30(2)15-23-26(24(36)16-30)25(21-5-3-4-6-22(21)33)27(28(37)17-7-9-18(31)10-8-17)29(34)35(23)20-13-11-19(32)12-14-20/h3-14,25,34,37H,15-16H2,1-2H3/b28-27+,34-29-
InChIKeyPYTYFMUHROEPGB-CRFWYGMYSA-N
MW535.45 g/mol
LogP8.33
Rot. Bonds3

About (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

(3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135605669) has the molecular formula C30H25Cl2FN2O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135605669
Molecular FormulaC30H25Cl2FN2O2
Molecular Weight535.45 g/mol
Exact Mass534.13
IUPAC Name(3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1
InChIInChI=1S/C30H25Cl2FN2O2/c1-30(2)15-23-26(24(36)16-30)25(21-5-3-4-6-22(21)33)27(28(37)17-7-9-18(31)10-8-17)29(34)35(23)20-13-11-19(32)12-14-20/h3-14,25,34,37H,15-16H2,1-2H3/b28-27+,34-29-
InChIKeyPYTYFMUHROEPGB-CRFWYGMYSA-N
XLogP8.33
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 58.33
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'}

Analyze (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 135605669) is (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(Cl)cc2)/C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N/1c1ccc(Cl)cc1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is PYTYFMUHROEPGB-CRFWYGMYSA-N. The full InChI is InChI=1S/C30H25Cl2FN2O2/c1-30(2)15-23-26(24(36)16-30)25(21-5-3-4-6-22(21)33)27(28(37)17-7-9-18(31)10-8-17)29(34)35(23)20-13-11-19(32)12-14-20/h3-14,25,34,37H,15-16H2,1-2H3/b28-27+,34-29-.
What are the key properties of (3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 535.45 g/mol, XLogP of 8.33, 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)-3-[(4-chlorophenyl)-hydroxymethylidene]-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135605669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).