3-(3-ethoxyphenyl)-2-methylbenzoic acid

C16H16O3 — CID 53226301

IUPAC3-(3-ethoxyphenyl)-2-methylbenzoic acid
SMILESCCOc1cccc(-c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C16H16O3/c1-3-19-13-7-4-6-12(10-13)14-8-5-9-15(11(14)2)16(17)18/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyLVJUWRKOCLIWDB-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.76
Rot. Bonds4

About 3-(3-ethoxyphenyl)-2-methylbenzoic acid

3-(3-ethoxyphenyl)-2-methylbenzoic acid (PubChem CID 53226301) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-2-methylbenzoic acid
PubChem CID53226301
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-(3-ethoxyphenyl)-2-methylbenzoic acid
SMILESCCOc1cccc(-c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C16H16O3/c1-3-19-13-7-4-6-12(10-13)14-8-5-9-15(11(14)2)16(17)18/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyLVJUWRKOCLIWDB-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
3-(3-cyclopropyloxyphenyl)-2-methylbenzoic acid
CID 114522408
1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124488
3-(3-hydroxyphenyl)-2-methylbenzoic acid
CID 53224960
2-benzoyl-4-(3-ethoxyphenyl)-3-hydroxybenzoic acid
CID 174999408
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
1-[3-(3-ethoxyphenyl)-4-methylphenyl]ethanone
CID 148749091
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-ethoxyphenyl)-2-methylbenzoic acid (CID 53226301) is 3-(3-ethoxyphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-ethoxyphenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-ethoxyphenyl)-2-methylbenzoic acid is CCOc1cccc(-c2cccc(C(=O)O)c2C)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-2-methylbenzoic acid?
The InChIKey is LVJUWRKOCLIWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-19-13-7-4-6-12(10-13)14-8-5-9-15(11(14)2)16(17)18/h4-10H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-ethoxyphenyl)-2-methylbenzoic acid?
3-(3-ethoxyphenyl)-2-methylbenzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 53226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).