6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

C25H18ClNO3 — CID 3123581

IUPAC6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H18ClNO3/c1-30-19-11-7-16(8-12-19)9-14-22(28)24-23(17-5-3-2-4-6-17)20-15-18(26)10-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29)
InChIKeyFQBBFESCAYSVOS-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.75
Rot. Bonds5

About 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3123581) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID3123581
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Name6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H18ClNO3/c1-30-19-11-7-16(8-12-19)9-14-22(28)24-23(17-5-3-2-4-6-17)20-15-18(26)10-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29)
InChIKeyFQBBFESCAYSVOS-UHFFFAOYSA-N
XLogP5.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.75
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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Related Compounds

6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247947
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
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-(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
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3091000
6-chloro-3-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 138107763
6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201
3-[3-(4-bromophenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 2882181

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 3123581) is 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is COc1ccc(C=CC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1.
What is the InChIKey of 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is FQBBFESCAYSVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO3/c1-30-19-11-7-16(8-12-19)9-14-22(28)24-23(17-5-3-2-4-6-17)20-15-18(26)10-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29).
What are the key properties of 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 415.88 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3123581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).