7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate

C17H8FO6- — CID 170530388

IUPAC7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
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)/p-1
InChIKeyJGJBIUNOPVUMEH-UHFFFAOYSA-M
MW327.24 g/mol
LogP1.51
Rot. Bonds3

About 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate

7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate (PubChem CID 170530388) has the molecular formula C17H8FO6- and a molecular weight of 327.24 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
PubChem CID170530388
Molecular FormulaC17H8FO6-
Molecular Weight327.24 g/mol
Exact Mass327.03
IUPAC Name7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
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)/p-1
InChIKeyJGJBIUNOPVUMEH-UHFFFAOYSA-M
XLogP1.51
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-carboxylic acid
CID 170530389
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
6-acetyloxy-2-oxochromene-3-carboxylate
CID 170530361
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 4-tert-butylbenzoate
CID 19185967
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate
CID 19186090

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate?
The IUPAC name of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate (CID 170530388) is 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate?
The canonical SMILES for 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate 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-carboxylate?
The InChIKey is JGJBIUNOPVUMEH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate?
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate has a molecular weight of 327.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 170530388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).