4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid

C17H18O3 — CID 7017419

IUPAC4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(C)c(C)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18O3/c1-11-8-12(2)13(3)16(9-11)20-10-14-4-6-15(7-5-14)17(18)19/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyPCJQUWYBWXONLB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.89
Rot. Bonds4

About 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid

4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid (PubChem CID 7017419) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
PubChem CID7017419
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(C)c(C)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18O3/c1-11-8-12(2)13(3)16(9-11)20-10-14-4-6-15(7-5-14)17(18)19/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyPCJQUWYBWXONLB-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980614
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
CID 43620802
4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid
CID 20986180
6-(2,3,5-trimethylphenoxy)pyridine-3-carboxylic acid
CID 28933532
4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
CID 126124769
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid (CID 7017419) is 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid is Cc1cc(C)c(C)c(OCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid?
The InChIKey is PCJQUWYBWXONLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-11-8-12(2)13(3)16(9-11)20-10-14-4-6-15(7-5-14)17(18)19/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid?
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 7017419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).