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

C26H19BrClNO4 — CID 86807150

IUPAC3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1OC
InChIInChI=1S/C26H19BrClNO4/c1-32-22-12-16(19(27)14-23(22)33-2)8-11-21(30)25-24(15-6-4-3-5-7-15)18-13-17(28)9-10-20(18)29-26(25)31/h3-14H,1-2H3,(H,29,31)/b11-8+
InChIKeyVQWOFRJTSYYPNK-DHZHZOJOSA-N
MW524.80 g/mol
LogP6.52
Rot. Bonds6

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

3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 86807150) has the molecular formula C26H19BrClNO4 and a molecular weight of 524.80 g/mol. Its IUPAC name is 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID86807150
Molecular FormulaC26H19BrClNO4
Molecular Weight524.80 g/mol
Exact Mass523.02
IUPAC Name3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1OC
InChIInChI=1S/C26H19BrClNO4/c1-32-22-12-16(19(27)14-23(22)33-2)8-11-21(30)25-24(15-6-4-3-5-7-15)18-13-17(28)9-10-20(18)29-26(25)31/h3-14H,1-2H3,(H,29,31)/b11-8+
InChIKeyVQWOFRJTSYYPNK-DHZHZOJOSA-N
XLogP6.52
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 56.52
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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Related Compounds

6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247947
6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 5337923
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201
6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
6-bromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 5345818
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
6-chloro-4-phenyl-3-(3-pyrazin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 140843187
6-chloro-3-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 138107763

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 86807150) is 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is COc1cc(Br)c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1OC.
What is the InChIKey of 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is VQWOFRJTSYYPNK-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H19BrClNO4/c1-32-22-12-16(19(27)14-23(22)33-2)8-11-21(30)25-24(15-6-4-3-5-7-15)18-13-17(28)9-10-20(18)29-26(25)31/h3-14H,1-2H3,(H,29,31)/b11-8+.
What are the key properties of 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 524.80 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 86807150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).