7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid

C17H9FO6 — CID 170530389

IUPAC7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
SMILESO=C(Oc1ccc2cc(C(=O)O)c(=O)oc2c1)c1ccc(F)cc1
InChIInChI=1S/C17H9FO6/c18-11-4-1-9(2-5-11)16(21)23-12-6-3-10-7-13(15(19)20)17(22)24-14(10)8-12/h1-8H,(H,19,20)
InChIKeyJGJBIUNOPVUMEH-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.85
Rot. Bonds3

About 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid

7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid (PubChem CID 170530389) has the molecular formula C17H9FO6 and a molecular weight of 328.25 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
PubChem CID170530389
Molecular FormulaC17H9FO6
Molecular Weight328.25 g/mol
Exact Mass328.04
IUPAC Name7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
SMILESO=C(Oc1ccc2cc(C(=O)O)c(=O)oc2c1)c1ccc(F)cc1
InChIInChI=1S/C17H9FO6/c18-11-4-1-9(2-5-11)16(21)23-12-6-3-10-7-13(15(19)20)17(22)24-14(10)8-12/h1-8H,(H,19,20)
InChIKeyJGJBIUNOPVUMEH-UHFFFAOYSA-N
XLogP2.85
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
CID 170530388
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
CID 22134873
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid (CID 170530389) is 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid is O=C(Oc1ccc2cc(C(=O)O)c(=O)oc2c1)c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The InChIKey is JGJBIUNOPVUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FO6/c18-11-4-1-9(2-5-11)16(21)23-12-6-3-10-7-13(15(19)20)17(22)24-14(10)8-12/h1-8H,(H,19,20).
What are the key properties of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid?
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid has a molecular weight of 328.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 170530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).