[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate

C23H15NO8 — CID 1181427

IUPAC[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1
InChIInChI=1S/C23H15NO8/c1-29-16-6-8-17(9-7-16)31-21-13-30-20-12-18(10-11-19(20)22(21)25)32-23(26)14-2-4-15(5-3-14)24(27)28/h2-13H,1H3
InChIKeyYBKSLAMUOQZLFC-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.72
Rot. Bonds6

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

[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate (PubChem CID 1181427) has the molecular formula C23H15NO8 and a molecular weight of 433.37 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
PubChem CID1181427
Molecular FormulaC23H15NO8
Molecular Weight433.37 g/mol
Exact Mass433.08
IUPAC Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1
InChIInChI=1S/C23H15NO8/c1-29-16-6-8-17(9-7-16)31-21-13-30-20-12-18(10-11-19(20)22(21)25)32-23(26)14-2-4-15(5-3-14)24(27)28/h2-13H,1H3
InChIKeyYBKSLAMUOQZLFC-UHFFFAOYSA-N
XLogP4.72
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 21204112
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163172406

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate (CID 1181427) is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate is COc1ccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate?
The InChIKey is YBKSLAMUOQZLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO8/c1-29-16-6-8-17(9-7-16)31-21-13-30-20-12-18(10-11-19(20)22(21)25)32-23(26)14-2-4-15(5-3-14)24(27)28/h2-13H,1H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate?
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate has a molecular weight of 433.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 1181427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).