2-(6-chloro-2-oxochromen-3-yl)benzoic acid

C16H9ClO4 — CID 23968320

IUPAC2-(6-chloro-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H9ClO4/c17-10-5-6-14-9(7-10)8-13(16(20)21-14)11-3-1-2-4-12(11)15(18)19/h1-8H,(H,18,19)
InChIKeyGOBIRDGAALBJIG-UHFFFAOYSA-N
MW300.70 g/mol
LogP3.81
Rot. Bonds2

About 2-(6-chloro-2-oxochromen-3-yl)benzoic acid

2-(6-chloro-2-oxochromen-3-yl)benzoic acid (PubChem CID 23968320) has the molecular formula C16H9ClO4 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-(6-chloro-2-oxochromen-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(6-chloro-2-oxochromen-3-yl)benzoic acid
PubChem CID23968320
Molecular FormulaC16H9ClO4
Molecular Weight300.70 g/mol
Exact Mass300.02
IUPAC Name2-(6-chloro-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C16H9ClO4/c17-10-5-6-14-9(7-10)8-13(16(20)21-14)11-3-1-2-4-12(11)15(18)19/h1-8H,(H,18,19)
InChIKeyGOBIRDGAALBJIG-UHFFFAOYSA-N
XLogP3.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161
2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
CID 90412939
3-(5-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 114731678
3-(4-aminophenyl)-6-chlorochromen-2-one
CID 86096561
6-chloro-3-hydroxychromen-2-one
CID 15339907
N-(6-chloro-2-oxochromen-3-yl)-2-fluorobenzamide
CID 4276970
4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
CID 86288794
6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
CID 21465611
2-oxochromene-3-carboxylic acid
CID 161011590
3-(bromomethyl)-6-chlorochromen-2-one
CID 122396911
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxochromen-3-yl)benzoic acid?
The IUPAC name of 2-(6-chloro-2-oxochromen-3-yl)benzoic acid (CID 23968320) is 2-(6-chloro-2-oxochromen-3-yl)benzoic acid.
What is the SMILES notation for 2-(6-chloro-2-oxochromen-3-yl)benzoic acid?
The canonical SMILES for 2-(6-chloro-2-oxochromen-3-yl)benzoic acid is O=C(O)c1ccccc1-c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 2-(6-chloro-2-oxochromen-3-yl)benzoic acid?
The InChIKey is GOBIRDGAALBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO4/c17-10-5-6-14-9(7-10)8-13(16(20)21-14)11-3-1-2-4-12(11)15(18)19/h1-8H,(H,18,19).
What are the key properties of 2-(6-chloro-2-oxochromen-3-yl)benzoic acid?
2-(6-chloro-2-oxochromen-3-yl)benzoic acid has a molecular weight of 300.70 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxochromen-3-yl)benzoic acid is sourced from PubChem (CID 23968320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).