3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid

C16H16O3 — CID 116927115

IUPAC3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid
SMILESCOc1ccc(C)cc1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16O3/c1-11-6-7-15(19-2)14(8-11)10-12-4-3-5-13(9-12)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyJKOFBHBXAOORPY-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.29
Rot. Bonds4

About 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid

3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid (PubChem CID 116927115) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid
PubChem CID116927115
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid
SMILESCOc1ccc(C)cc1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16O3/c1-11-6-7-15(19-2)14(8-11)10-12-4-3-5-13(9-12)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyJKOFBHBXAOORPY-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
2-[[4-methoxy-3-[(3-methylphenyl)methyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076698
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
5-[(2-methoxy-5-methylphenyl)methyl]-2-methylaniline
CID 82044512
3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid
CID 122029074
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
1-[4-(aminomethyl)phenyl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 116548317
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid (CID 116927115) is 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid is COc1ccc(C)cc1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid?
The InChIKey is JKOFBHBXAOORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-6-7-15(19-2)14(8-11)10-12-4-3-5-13(9-12)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid?
3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid is sourced from PubChem (CID 116927115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).