4-(8-chloro-4-oxochromen-2-yl)benzoic acid

C16H9ClO4 — CID 82043700

IUPAC4-(8-chloro-4-oxochromen-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C16H9ClO4/c17-12-3-1-2-11-13(18)8-14(21-15(11)12)9-4-6-10(7-5-9)16(19)20/h1-8H,(H,19,20)
InChIKeyXVQYSEDOPLLAQR-UHFFFAOYSA-N
MW300.70 g/mol
LogP3.81
Rot. Bonds2

About 4-(8-chloro-4-oxochromen-2-yl)benzoic acid

4-(8-chloro-4-oxochromen-2-yl)benzoic acid (PubChem CID 82043700) has the molecular formula C16H9ClO4 and a molecular weight of 300.70 g/mol. Its IUPAC name is 4-(8-chloro-4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(8-chloro-4-oxochromen-2-yl)benzoic acid
PubChem CID82043700
Molecular FormulaC16H9ClO4
Molecular Weight300.70 g/mol
Exact Mass300.02
IUPAC Name4-(8-chloro-4-oxochromen-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C16H9ClO4/c17-12-3-1-2-11-13(18)8-14(21-15(11)12)9-4-6-10(7-5-9)16(19)20/h1-8H,(H,19,20)
InChIKeyXVQYSEDOPLLAQR-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

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Related Compounds

2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
2-(4-chlorophenyl)-4-oxochromene-8-carboxylic acid;hydrochloride
CID 70487550
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
(2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
CID 146509815
cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
CID 146493702
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
4-(5-amino-4-oxochromen-2-yl)benzoic acid
CID 10636519
8-chloro-2-[4-[(3-hydroxycyclobutyl)methoxy]phenyl]chromen-4-one
CID 146443693
methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate
CID 146443560
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 4-(8-chloro-4-oxochromen-2-yl)benzoic acid (CID 82043700) is 4-(8-chloro-4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(8-chloro-4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(8-chloro-4-oxochromen-2-yl)benzoic acid is O=C(O)c1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1.
What is the InChIKey of 4-(8-chloro-4-oxochromen-2-yl)benzoic acid?
The InChIKey is XVQYSEDOPLLAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO4/c17-12-3-1-2-11-13(18)8-14(21-15(11)12)9-4-6-10(7-5-9)16(19)20/h1-8H,(H,19,20).
What are the key properties of 4-(8-chloro-4-oxochromen-2-yl)benzoic acid?
4-(8-chloro-4-oxochromen-2-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 4-(8-chloro-4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 82043700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).