4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid

C16H11ClO3 — CID 107989908

IUPAC4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid
SMILESCc1cccc2cc(-c3cc(Cl)ccc3C(=O)O)oc12
InChIInChI=1S/C16H11ClO3/c1-9-3-2-4-10-7-14(20-15(9)10)13-8-11(17)5-6-12(13)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyKXFNTYYWLVDJRK-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.76
Rot. Bonds2

About 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid

4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid (PubChem CID 107989908) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid
PubChem CID107989908
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid
SMILESCc1cccc2cc(-c3cc(Cl)ccc3C(=O)O)oc12
InChIInChI=1S/C16H11ClO3/c1-9-3-2-4-10-7-14(20-15(9)10)13-8-11(17)5-6-12(13)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyKXFNTYYWLVDJRK-UHFFFAOYSA-N
XLogP4.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid
CID 114731658
4-fluoro-2-(7-fluoro-1-benzofuran-2-yl)benzoic acid
CID 114731735
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
3,6-dichloro-4-(7-methyl-1-benzofuran-2-yl)pyridazine
CID 114734145
4-chloro-2-phenylbenzoic acid
CID 11424784
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
N-(2-benzoyl-4-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794292
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-(5-chloro-2-hydroxybenzoyl)-3-methylbenzoic acid
CID 154572941
(7-methyl-1-benzofuran-2-yl)-(2,3,4-trifluorophenyl)methanone
CID 115808342
5-fluoro-2-(7-methyl-1-benzofuran-2-yl)benzaldehyde
CID 114077838

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid (CID 107989908) is 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid is Cc1cccc2cc(-c3cc(Cl)ccc3C(=O)O)oc12.
What is the InChIKey of 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid?
The InChIKey is KXFNTYYWLVDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-9-3-2-4-10-7-14(20-15(9)10)13-8-11(17)5-6-12(13)16(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid?
4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid has a molecular weight of 286.71 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid is sourced from PubChem (CID 107989908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).