(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate

C23H15NO6 — CID 8912910

IUPAC(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C23H15NO6/c1-14-6-5-9-18(21(14)24(27)28)23(26)30-16-10-11-17-20(12-16)29-13-19(22(17)25)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyLRRSPOSYSLZZKR-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.90
Rot. Bonds4

About (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate

(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate (PubChem CID 8912910) has the molecular formula C23H15NO6 and a molecular weight of 401.37 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
PubChem CID8912910
Molecular FormulaC23H15NO6
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C23H15NO6/c1-14-6-5-9-18(21(14)24(27)28)23(26)30-16-10-11-17-20(12-16)29-13-19(22(17)25)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyLRRSPOSYSLZZKR-UHFFFAOYSA-N
XLogP4.90
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate 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

[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
CID 23965174
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201
(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate
CID 8913102
(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
CID 163179011
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
7-[(1S)-1-(3-nitrophenyl)ethoxy]-3-phenylchromen-4-one
CID 9353691
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate (CID 8912910) is (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1[N+](=O)[O-].
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate?
The InChIKey is LRRSPOSYSLZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO6/c1-14-6-5-9-18(21(14)24(27)28)23(26)30-16-10-11-17-20(12-16)29-13-19(22(17)25)15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate?
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate has a molecular weight of 401.37 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 8912910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).