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

C25H18N2O5 — CID 6175110

IUPAC3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H18N2O5/c1-32-19-11-7-16(8-12-19)9-14-22(28)24-23(17-5-3-2-4-6-17)20-15-18(27(30)31)10-13-21(20)26-25(24)29/h2-15H,1H3,(H,26,29)/b14-9+
InChIKeyCAMUSEPURBNFJG-NTEUORMPSA-N
MW426.43 g/mol
LogP5.01
Rot. Bonds6

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

3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one (PubChem CID 6175110) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
PubChem CID6175110
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H18N2O5/c1-32-19-11-7-16(8-12-19)9-14-22(28)24-23(17-5-3-2-4-6-17)20-15-18(27(30)31)10-13-21(20)26-25(24)29/h2-15H,1H3,(H,26,29)/b14-9+
InChIKeyCAMUSEPURBNFJG-NTEUORMPSA-N
XLogP5.01
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3091000
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
3-[3-(4-bromophenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 2882181
6-bromo-4-phenyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 5337923
6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247947
3-bromo-6-nitro-4-phenyl-1H-quinolin-2-one
CID 141227900
(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
CID 68849165
4-phenyl-3-[(E)-3-pyridin-4-ylprop-2-enoyl]-1H-quinolin-2-one
CID 75538876
6-methyl-4-phenyl-3-[(E)-3-quinoxalin-6-ylprop-2-enoyl]-1H-quinolin-2-one
CID 47087850
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
4-hydroxy-N-(4-methoxyphenyl)-6-nitro-2-oxo-1H-quinoline-3-carboxamide
CID 176509093

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one (CID 6175110) is 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one is COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one?
The InChIKey is CAMUSEPURBNFJG-NTEUORMPSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-32-19-11-7-16(8-12-19)9-14-22(28)24-23(17-5-3-2-4-6-17)20-15-18(27(30)31)10-13-21(20)26-25(24)29/h2-15H,1H3,(H,26,29)/b14-9+.
What are the key properties of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one?
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one has a molecular weight of 426.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 6175110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).