2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid

C16H11ClO4 — CID 82047608

IUPAC2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
SMILESO=C1CC(c2ccccc2C(=O)O)Oc2cc(Cl)ccc21
InChIInChI=1S/C16H11ClO4/c17-9-5-6-12-13(18)8-15(21-14(12)7-9)10-3-1-2-4-11(10)16(19)20/h1-7,15H,8H2,(H,19,20)
InChIKeyBGLXUXOZQTUJDH-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.74
Rot. Bonds2

About 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid

2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid (PubChem CID 82047608) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
PubChem CID82047608
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
SMILESO=C1CC(c2ccccc2C(=O)O)Oc2cc(Cl)ccc21
InChIInChI=1S/C16H11ClO4/c17-9-5-6-12-13(18)8-15(21-14(12)7-9)10-3-1-2-4-11(10)16(19)20/h1-7,15H,8H2,(H,19,20)
InChIKeyBGLXUXOZQTUJDH-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-7-hydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 57484831
6-chloro-2-(3-chloro-2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114672674
6-bromo-2-(2-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 114674168
7-bromo-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114673081
(2S)-2-(2-chlorophenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 804880
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
N-(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)acetamide
CID 19837990
2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
2,2-difluoro-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]acetic acid
CID 159150938
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
6-chloro-9-oxofluorene-1-carboxylic acid
CID 18725229

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
The IUPAC name of 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid (CID 82047608) is 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid.
What is the SMILES notation for 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
The canonical SMILES for 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid is O=C1CC(c2ccccc2C(=O)O)Oc2cc(Cl)ccc21.
What is the InChIKey of 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
The InChIKey is BGLXUXOZQTUJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4/c17-9-5-6-12-13(18)8-15(21-14(12)7-9)10-3-1-2-4-11(10)16(19)20/h1-7,15H,8H2,(H,19,20).
What are the key properties of 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid?
2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid has a molecular weight of 302.71 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid is sourced from PubChem (CID 82047608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).