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

C31H27Br2NO2 — CID 139214420

IUPAC(6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)/C(=C\c2ccc(Br)cc2)C(C)(C)C3)cc1
InChIInChI=1S/C31H27Br2NO2/c1-31(2)18-28-29(30(35)26(31)16-19-4-10-22(32)11-5-19)25(20-8-14-24(36-3)15-9-20)17-27(34-28)21-6-12-23(33)13-7-21/h4-17,25,34H,18H2,1-3H3/b26-16+
InChIKeyMLOSYZZWYFLKKM-WGOQTCKBSA-N
MW605.37 g/mol
LogP8.28
Rot. Bonds4

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

(6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (PubChem CID 139214420) has the molecular formula C31H27Br2NO2 and a molecular weight of 605.37 g/mol. Its IUPAC name is (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
PubChem CID139214420
Molecular FormulaC31H27Br2NO2
Molecular Weight605.37 g/mol
Exact Mass603.04
IUPAC Name(6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)/C(=C\c2ccc(Br)cc2)C(C)(C)C3)cc1
InChIInChI=1S/C31H27Br2NO2/c1-31(2)18-28-29(30(35)26(31)16-19-4-10-22(32)11-5-19)25(20-8-14-24(36-3)15-9-20)17-27(34-28)21-6-12-23(33)13-7-21/h4-17,25,34H,18H2,1-3H3/b26-16+
InChIKeyMLOSYZZWYFLKKM-WGOQTCKBSA-N
XLogP8.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.37
LogP ≤ 58.28
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)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The IUPAC name of (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one (CID 139214420) is (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one.
What is the SMILES notation for (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The canonical SMILES for (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-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\c2ccc(Br)cc2)C(C)(C)C3)cc1.
What is the InChIKey of (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
The InChIKey is MLOSYZZWYFLKKM-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H27Br2NO2/c1-31(2)18-28-29(30(35)26(31)16-19-4-10-22(32)11-5-19)25(20-8-14-24(36-3)15-9-20)17-27(34-28)21-6-12-23(33)13-7-21/h4-17,25,34H,18H2,1-3H3/b26-16+.
What are the key properties of (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one?
(6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one has a molecular weight of 605.37 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-(4-bromophenyl)-6-[(4-bromophenyl)methylidene]-4-(4-methoxyphenyl)-7,7-dimethyl-4,8-dihydro-1H-quinolin-5-one is sourced from PubChem (CID 139214420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).