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

C30H24Cl3FN2O2 — CID 135837589

IUPAC(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-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/1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H24Cl3FN2O2/c1-30(2)14-23-26(24(37)15-30)25(21-5-3-4-6-22(21)34)27(28(38)16-7-9-17(31)10-8-16)29(35)36(23)20-12-18(32)11-19(33)13-20/h3-13,25,35,38H,14-15H2,1-2H3/b28-27+,35-29-
InChIKeyNTFVBBRRWJUSIH-ZTTCVXFVSA-N
MW569.89 g/mol
LogP8.98
Rot. Bonds3

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

(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135837589) has the molecular formula C30H24Cl3FN2O2 and a molecular weight of 569.89 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135837589
Molecular FormulaC30H24Cl3FN2O2
Molecular Weight569.89 g/mol
Exact Mass568.09
IUPAC Name(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-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/1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H24Cl3FN2O2/c1-30(2)14-23-26(24(37)15-30)25(21-5-3-4-6-22(21)34)27(28(38)16-7-9-17(31)10-8-16)29(35)36(23)20-12-18(32)11-19(33)13-20/h3-13,25,35,38H,14-15H2,1-2H3/b28-27+,35-29-
InChIKeyNTFVBBRRWJUSIH-ZTTCVXFVSA-N
XLogP8.98
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 58.98
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)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 135837589) is (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-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/1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is NTFVBBRRWJUSIH-ZTTCVXFVSA-N. The full InChI is InChI=1S/C30H24Cl3FN2O2/c1-30(2)14-23-26(24(37)15-30)25(21-5-3-4-6-22(21)34)27(28(38)16-7-9-17(31)10-8-16)29(35)36(23)20-12-18(32)11-19(33)13-20/h3-13,25,35,38H,14-15H2,1-2H3/b28-27+,35-29-.
What are the key properties of (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 569.89 g/mol, XLogP of 8.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-4-(2-fluorophenyl)-2-imino-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135837589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).