4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid

C17H16O3 — CID 81475809

IUPAC4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H16O3/c1-10-3-4-13(17(18)19)9-15(10)12-5-6-16-14(8-12)7-11(2)20-16/h3-6,8-9,11H,7H2,1-2H3,(H,18,19)
InChIKeyBRPMXVZSWBAMSI-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.68
Rot. Bonds2

About 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid

4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid (PubChem CID 81475809) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
PubChem CID81475809
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H16O3/c1-10-3-4-13(17(18)19)9-15(10)12-5-6-16-14(8-12)7-11(2)20-16/h3-6,8-9,11H,7H2,1-2H3,(H,18,19)
InChIKeyBRPMXVZSWBAMSI-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81471610
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
2-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)benzoic acid
CID 43297113
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)ethanone
CID 43297030
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(3-methylfuran-2-yl)methanone
CID 43463835
N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 44782559
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
2,2,3,3-tetrafluoro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 114032796
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(4-methylthiophen-3-yl)methanone
CID 79803151

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid (CID 81475809) is 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(c1)CC(C)O2.
What is the InChIKey of 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid?
The InChIKey is BRPMXVZSWBAMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10-3-4-13(17(18)19)9-15(10)12-5-6-16-14(8-12)7-11(2)20-16/h3-6,8-9,11H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid?
4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid is sourced from PubChem (CID 81475809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).