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

C23H15NO7 — CID 1308385

IUPAC[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate
SMILESCOc1ccccc1-c1coc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1=O
InChIInChI=1S/C23H15NO7/c1-29-20-8-3-2-7-17(20)19-13-30-21-12-16(9-10-18(21)22(19)25)31-23(26)14-5-4-6-15(11-14)24(27)28/h2-13H,1H3
InChIKeyMBUPLZLMBSISQG-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.60
Rot. Bonds5

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

[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate (PubChem CID 1308385) has the molecular formula C23H15NO7 and a molecular weight of 417.37 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate
PubChem CID1308385
Molecular FormulaC23H15NO7
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate
SMILESCOc1ccccc1-c1coc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1=O
InChIInChI=1S/C23H15NO7/c1-29-20-8-3-2-7-17(20)19-13-30-21-12-16(9-10-18(21)22(19)25)31-23(26)14-5-4-6-15(11-14)24(27)28/h2-13H,1H3
InChIKeyMBUPLZLMBSISQG-UHFFFAOYSA-N
XLogP4.60
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate?
The IUPAC name of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate (CID 1308385) is [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate is COc1ccccc1-c1coc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate?
The InChIKey is MBUPLZLMBSISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO7/c1-29-20-8-3-2-7-17(20)19-13-30-21-12-16(9-10-18(21)22(19)25)31-23(26)14-5-4-6-15(11-14)24(27)28/h2-13H,1H3.
What are the key properties of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate?
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 3-nitrobenzoate has a molecular weight of 417.37 g/mol, XLogP of 4.60, 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] 3-nitrobenzoate is sourced from PubChem (CID 1308385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).