[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate

C24H17NO7 — CID 23937048

IUPAC[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
SMILESCOc1ccccc1-c1coc2cc(OC(=O)c3cccc([N+](=O)[O-])c3C)ccc2c1=O
InChIInChI=1S/C24H17NO7/c1-14-16(7-5-8-20(14)25(28)29)24(27)32-15-10-11-18-22(12-15)31-13-19(23(18)26)17-6-3-4-9-21(17)30-2/h3-13H,1-2H3
InChIKeyPDGJYVNCWGXPBS-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.90
Rot. Bonds5

About [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate

[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate (PubChem CID 23937048) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
PubChem CID23937048
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Name[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
SMILESCOc1ccccc1-c1coc2cc(OC(=O)c3cccc([N+](=O)[O-])c3C)ccc2c1=O
InChIInChI=1S/C24H17NO7/c1-14-16(7-5-8-20(14)25(28)29)24(27)32-15-10-11-18-22(12-15)31-13-19(23(18)26)17-6-3-4-9-21(17)30-2/h3-13H,1-2H3
InChIKeyPDGJYVNCWGXPBS-UHFFFAOYSA-N
XLogP4.90
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23856069
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
CID 1332781
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 4672101
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 906607
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
3-(4-methoxy-2-nitrophenyl)chromen-4-one
CID 122463872

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate (CID 23937048) is [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate is COc1ccccc1-c1coc2cc(OC(=O)c3cccc([N+](=O)[O-])c3C)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is PDGJYVNCWGXPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO7/c1-14-16(7-5-8-20(14)25(28)29)24(27)32-15-10-11-18-22(12-15)31-13-19(23(18)26)17-6-3-4-9-21(17)30-2/h3-13H,1-2H3.
What are the key properties of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 431.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 23937048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).