6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one

C27H22BrNO5 — CID 5337923

IUPAC6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
SMILESCOc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C27H22BrNO5/c1-32-22-13-16(14-23(33-2)26(22)34-3)9-12-21(30)25-24(17-7-5-4-6-8-17)19-15-18(28)10-11-20(19)29-27(25)31/h4-15H,1-3H3,(H,29,31)/b12-9+
InChIKeyXXIGWYZFBKPLFU-FMIVXFBMSA-N
MW520.38 g/mol
LogP5.88
Rot. Bonds7

About 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one

6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one (PubChem CID 5337923) has the molecular formula C27H22BrNO5 and a molecular weight of 520.38 g/mol. Its IUPAC name is 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
PubChem CID5337923
Molecular FormulaC27H22BrNO5
Molecular Weight520.38 g/mol
Exact Mass519.07
IUPAC Name6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
SMILESCOc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C27H22BrNO5/c1-32-22-13-16(14-23(33-2)26(22)34-3)9-12-21(30)25-24(17-7-5-4-6-8-17)19-15-18(28)10-11-20(19)29-27(25)31/h4-15H,1-3H3,(H,29,31)/b12-9+
InChIKeyXXIGWYZFBKPLFU-FMIVXFBMSA-N
XLogP5.88
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 2882181
6-bromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 5345818
3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 86807150
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
6-bromo-3-[3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 5195017
6-bromo-3-ethanehydrazonoyl-4-phenyl-1H-quinolin-2-one
CID 135954546
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
CID 47087850
4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one
CID 75538876
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
6-bromo-3-[(3R)-3-(4-bromophenyl)-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627134

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one (CID 5337923) is 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one is COc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is XXIGWYZFBKPLFU-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H22BrNO5/c1-32-22-13-16(14-23(33-2)26(22)34-3)9-12-21(30)25-24(17-7-5-4-6-8-17)19-15-18(28)10-11-20(19)29-27(25)31/h4-15H,1-3H3,(H,29,31)/b12-9+.
What are the key properties of 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one?
6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 520.38 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 5337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).