(6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one

C31H28BrNO2 — CID 139214360

IUPAC(6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)/C(=C\c2ccccc2)C(C)(C)C3)cc1
InChIInChI=1S/C31H28BrNO2/c1-31(2)19-28-29(30(34)26(31)17-20-7-5-4-6-8-20)25(21-11-15-24(35-3)16-12-21)18-27(33-28)22-9-13-23(32)14-10-22/h4-18,25,33H,19H2,1-3H3/b26-17+
InChIKeyOXGNITVJYFAERR-YZSQISJMSA-N
MW526.47 g/mol
LogP7.52
Rot. Bonds4

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

(6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (PubChem CID 139214360) has the molecular formula C31H28BrNO2 and a molecular weight of 526.47 g/mol. Its IUPAC name is (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
PubChem CID139214360
Molecular FormulaC31H28BrNO2
Molecular Weight526.47 g/mol
Exact Mass525.13
IUPAC Name(6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)/C(=C\c2ccccc2)C(C)(C)C3)cc1
InChIInChI=1S/C31H28BrNO2/c1-31(2)19-28-29(30(34)26(31)17-20-7-5-4-6-8-20)25(21-11-15-24(35-3)16-12-21)18-27(33-28)22-9-13-23(32)14-10-22/h4-18,25,33H,19H2,1-3H3/b26-17+
InChIKeyOXGNITVJYFAERR-YZSQISJMSA-N
XLogP7.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The IUPAC name of (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (CID 139214360) is (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.
What is the SMILES notation for (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The canonical SMILES for (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is COc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)/C(=C\c2ccccc2)C(C)(C)C3)cc1.
What is the InChIKey of (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The InChIKey is OXGNITVJYFAERR-YZSQISJMSA-N. The full InChI is InChI=1S/C31H28BrNO2/c1-31(2)19-28-29(30(34)26(31)17-20-7-5-4-6-8-20)25(21-11-15-24(35-3)16-12-21)18-27(33-28)22-9-13-23(32)14-10-22/h4-18,25,33H,19H2,1-3H3/b26-17+.
What are the key properties of (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
(6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one has a molecular weight of 526.47 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-benzylidene-2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is sourced from PubChem (CID 139214360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).