(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one

C30H24BrCl2NO — CID 139214414

IUPAC(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCC1(C)CC2=C(C(=O)/C1=C\c1ccc(Br)cc1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C30H24BrCl2NO/c1-30(2)17-27-28(29(35)25(30)15-18-3-9-21(31)10-4-18)24(19-5-11-22(32)12-6-19)16-26(34-27)20-7-13-23(33)14-8-20/h3-16,24,34H,17H2,1-2H3/b25-15+
InChIKeyFVXGDNLQARPRSM-MFKUBSTISA-N
MW565.34 g/mol
LogP8.82
Rot. Bonds3

About (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one

(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (PubChem CID 139214414) has the molecular formula C30H24BrCl2NO and a molecular weight of 565.34 g/mol. Its IUPAC name is (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
PubChem CID139214414
Molecular FormulaC30H24BrCl2NO
Molecular Weight565.34 g/mol
Exact Mass563.04
IUPAC Name(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCC1(C)CC2=C(C(=O)/C1=C\c1ccc(Br)cc1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C30H24BrCl2NO/c1-30(2)17-27-28(29(35)25(30)15-18-3-9-21(31)10-4-18)24(19-5-11-22(32)12-6-19)16-26(34-27)20-7-13-23(33)14-8-20/h3-16,24,34H,17H2,1-2H3/b25-15+
InChIKeyFVXGDNLQARPRSM-MFKUBSTISA-N
XLogP8.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.34
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The IUPAC name of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (CID 139214414) is (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.
What is the SMILES notation for (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The canonical SMILES for (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is CC1(C)CC2=C(C(=O)/C1=C\c1ccc(Br)cc1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The InChIKey is FVXGDNLQARPRSM-MFKUBSTISA-N. The full InChI is InChI=1S/C30H24BrCl2NO/c1-30(2)17-27-28(29(35)25(30)15-18-3-9-21(31)10-4-18)24(19-5-11-22(32)12-6-19)16-26(34-27)20-7-13-23(33)14-8-20/h3-16,24,34H,17H2,1-2H3/b25-15+.
What are the key properties of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one has a molecular weight of 565.34 g/mol, XLogP of 8.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-chlorophenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is sourced from PubChem (CID 139214414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).