8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

C19H15NO6 — CID 1336237

IUPAC8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCC(=O)c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H15NO6/c1-11-9-17(22)26-19-15(11)7-8-16(18(19)12(2)21)25-10-13-3-5-14(6-4-13)20(23)24/h3-9H,10H2,1-2H3
InChIKeyKNENXNINRKSGSX-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.79
Rot. Bonds5

About 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (PubChem CID 1336237) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
PubChem CID1336237
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCC(=O)c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H15NO6/c1-11-9-17(22)26-19-15(11)7-8-16(18(19)12(2)21)25-10-13-3-5-14(6-4-13)20(23)24/h3-9H,10H2,1-2H3
InChIKeyKNENXNINRKSGSX-UHFFFAOYSA-N
XLogP3.79
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
CID 7345773
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 8563514
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The IUPAC name of 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (CID 1336237) is 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The canonical SMILES for 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is CC(=O)c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c(C)cc(=O)oc12.
What is the InChIKey of 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The InChIKey is KNENXNINRKSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11-9-17(22)26-19-15(11)7-8-16(18(19)12(2)21)25-10-13-3-5-14(6-4-13)20(23)24/h3-9H,10H2,1-2H3.
What are the key properties of 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one has a molecular weight of 353.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 1336237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).