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

C32H30BrNO3 — CID 139214419

IUPAC(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCOc1ccc(C2=CC(c3ccc(OC)cc3)C3=C(CC(C)(C)/C(=C/c4ccc(Br)cc4)C3=O)N2)cc1
InChIInChI=1S/C32H30BrNO3/c1-32(2)19-29-30(31(35)27(32)17-20-5-11-23(33)12-6-20)26(21-7-13-24(36-3)14-8-21)18-28(34-29)22-9-15-25(37-4)16-10-22/h5-18,26,34H,19H2,1-4H3/b27-17+
InChIKeyHVWGWQPWFNAPBE-WPWMEQJKSA-N
MW556.50 g/mol
LogP7.53
Rot. Bonds5

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

(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (PubChem CID 139214419) has the molecular formula C32H30BrNO3 and a molecular weight of 556.50 g/mol. Its IUPAC name is (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
PubChem CID139214419
Molecular FormulaC32H30BrNO3
Molecular Weight556.50 g/mol
Exact Mass555.14
IUPAC Name(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCOc1ccc(C2=CC(c3ccc(OC)cc3)C3=C(CC(C)(C)/C(=C/c4ccc(Br)cc4)C3=O)N2)cc1
InChIInChI=1S/C32H30BrNO3/c1-32(2)19-29-30(31(35)27(32)17-20-5-11-23(33)12-6-20)26(21-7-13-24(36-3)14-8-21)18-28(34-29)22-9-15-25(37-4)16-10-22/h5-18,26,34H,19H2,1-4H3/b27-17+
InChIKeyHVWGWQPWFNAPBE-WPWMEQJKSA-N
XLogP7.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The IUPAC name of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (CID 139214419) is (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-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-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The canonical SMILES for (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is COc1ccc(C2=CC(c3ccc(OC)cc3)C3=C(CC(C)(C)/C(=C/c4ccc(Br)cc4)C3=O)N2)cc1.
What is the InChIKey of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The InChIKey is HVWGWQPWFNAPBE-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H30BrNO3/c1-32(2)19-29-30(31(35)27(32)17-20-5-11-23(33)12-6-20)26(21-7-13-24(36-3)14-8-21)18-28(34-29)22-9-15-25(37-4)16-10-22/h5-18,26,34H,19H2,1-4H3/b27-17+.
What are the key properties of (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
(6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one has a molecular weight of 556.50 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(4-bromophenyl)methylidene]-2,4-bis(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is sourced from PubChem (CID 139214419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).