4-[(2,5-dimethylphenoxy)methyl]benzoic acid

C16H16O3 — CID 7015959

IUPAC4-[(2,5-dimethylphenoxy)methyl]benzoic acid
SMILESCc1ccc(C)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H16O3/c1-11-3-4-12(2)15(9-11)19-10-13-5-7-14(8-6-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyKRJMDMIKYZTKRL-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.58
Rot. Bonds4

About 4-[(2,5-dimethylphenoxy)methyl]benzoic acid

4-[(2,5-dimethylphenoxy)methyl]benzoic acid (PubChem CID 7015959) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylphenoxy)methyl]benzoic acid
PubChem CID7015959
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-[(2,5-dimethylphenoxy)methyl]benzoic acid
SMILESCc1ccc(C)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H16O3/c1-11-3-4-12(2)15(9-11)19-10-13-5-7-14(8-6-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyKRJMDMIKYZTKRL-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075
3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
2-[4-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91501205
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
CID 126124769
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2,5-dimethylphenoxy)methyl]benzoic acid (CID 7015959) is 4-[(2,5-dimethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2,5-dimethylphenoxy)methyl]benzoic acid is Cc1ccc(C)c(OCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenoxy)methyl]benzoic acid?
The InChIKey is KRJMDMIKYZTKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-3-4-12(2)15(9-11)19-10-13-5-7-14(8-6-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dimethylphenoxy)methyl]benzoic acid?
4-[(2,5-dimethylphenoxy)methyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 7015959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).