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

C17H14O3 — CID 114731658

IUPAC3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc2cccc(C)c2o1
InChIInChI=1S/C17H14O3/c1-10-4-3-5-12-9-15(20-16(10)12)14-7-6-13(17(18)19)8-11(14)2/h3-9H,1-2H3,(H,18,19)
InChIKeyVDEOQVQWCBDTID-UHFFFAOYSA-N
MW266.30 g/mol
LogP4.41
Rot. Bonds2

About 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid

3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid (PubChem CID 114731658) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid
PubChem CID114731658
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc2cccc(C)c2o1
InChIInChI=1S/C17H14O3/c1-10-4-3-5-12-9-15(20-16(10)12)14-7-6-13(17(18)19)8-11(14)2/h3-9H,1-2H3,(H,18,19)
InChIKeyVDEOQVQWCBDTID-UHFFFAOYSA-N
XLogP4.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(7-methyl-1-benzofuran-2-yl)benzoic acid
CID 107989908
3-chloro-4-(7-chloro-1-benzofuran-2-yl)benzoic acid
CID 114731762
4-(7-chloro-1-benzofuran-2-yl)-3-fluorobenzoic acid
CID 114731769
5-fluoro-2-(7-methyl-1-benzofuran-2-yl)benzaldehyde
CID 114077838
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
4-fluoro-2-(7-fluoro-1-benzofuran-2-yl)benzoic acid
CID 114731735
4-(7-chloro-1-benzofuran-2-yl)-3-methylbenzaldehyde
CID 114732125
(4-iodophenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 115808386
(4-bromo-3,5-dimethylphenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 114726267
3,6-dichloro-4-(7-methyl-1-benzofuran-2-yl)pyridazine
CID 114734145
3-hydroxy-4-(2,4,5-trimethylphenyl)benzoic acid
CID 114103412

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid (CID 114731658) is 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid is Cc1cc(C(=O)O)ccc1-c1cc2cccc(C)c2o1.
What is the InChIKey of 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid?
The InChIKey is VDEOQVQWCBDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-10-4-3-5-12-9-15(20-16(10)12)14-7-6-13(17(18)19)8-11(14)2/h3-9H,1-2H3,(H,18,19).
What are the key properties of 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid?
3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid is sourced from PubChem (CID 114731658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).