4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one

C18H12N2O8 — CID 123464325

IUPAC4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(-c3ccc([N+](=O)[O-])c(C(C)=O)c3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C18H12N2O8/c1-9(21)17-14(19(23)24)6-5-12(18(17)20(25)26)13-8-16(22)28-15-7-10(27-2)3-4-11(13)15/h3-8H,1-2H3
InChIKeyLYPODPNPWZBUAN-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.49
Rot. Bonds5

About 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one

4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one (PubChem CID 123464325) has the molecular formula C18H12N2O8 and a molecular weight of 384.30 g/mol. Its IUPAC name is 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one
PubChem CID123464325
Molecular FormulaC18H12N2O8
Molecular Weight384.30 g/mol
Exact Mass384.06
IUPAC Name4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(-c3ccc([N+](=O)[O-])c(C(C)=O)c3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C18H12N2O8/c1-9(21)17-14(19(23)24)6-5-12(18(17)20(25)26)13-8-16(22)28-15-7-10(27-2)3-4-11(13)15/h3-8H,1-2H3
InChIKeyLYPODPNPWZBUAN-UHFFFAOYSA-N
XLogP3.49
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-4-methyl-3-nitrochromen-2-one
CID 118081099
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
4-(3,4-dimethoxyphenyl)-7-methoxychromen-2-one
CID 46879082
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 4546029
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-[5-(2-methoxyphenyl)thiophen-2-yl]chromen-2-one
CID 135265439
[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23856069
(2-oxo-4-phenylchromen-7-yl) 2-(4-methoxyphenoxy)acetate
CID 8839258
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3651225

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one?
The IUPAC name of 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one (CID 123464325) is 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one.
What is the SMILES notation for 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one?
The canonical SMILES for 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one is COc1ccc2c(-c3ccc([N+](=O)[O-])c(C(C)=O)c3[N+](=O)[O-])cc(=O)oc2c1.
What is the InChIKey of 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one?
The InChIKey is LYPODPNPWZBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O8/c1-9(21)17-14(19(23)24)6-5-12(18(17)20(25)26)13-8-16(22)28-15-7-10(27-2)3-4-11(13)15/h3-8H,1-2H3.
What are the key properties of 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one?
4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one has a molecular weight of 384.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-2,4-dinitrophenyl)-7-methoxychromen-2-one is sourced from PubChem (CID 123464325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).