4-[(4-ethoxyphenyl)methyl]benzoic acid

C16H16O3 — CID 116927188

IUPAC4-[(4-ethoxyphenyl)methyl]benzoic acid
SMILESCCOc1ccc(Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O3/c1-2-19-15-9-5-13(6-10-15)11-12-3-7-14(8-4-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyDEAYIRRWEQYPHM-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.37
Rot. Bonds5

About 4-[(4-ethoxyphenyl)methyl]benzoic acid

4-[(4-ethoxyphenyl)methyl]benzoic acid (PubChem CID 116927188) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)methyl]benzoic acid
PubChem CID116927188
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-[(4-ethoxyphenyl)methyl]benzoic acid
SMILESCCOc1ccc(Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O3/c1-2-19-15-9-5-13(6-10-15)11-12-3-7-14(8-4-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyDEAYIRRWEQYPHM-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
CID 17284489
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
N,N-diethyl-2,2-dimethylpropan-1-amine;4-ethoxybenzoic acid;hydrochloride
CID 20976319
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-[(4-ethoxyphenyl)methyl]benzoic acid (CID 116927188) is 4-[(4-ethoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-ethoxyphenyl)methyl]benzoic acid is CCOc1ccc(Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)methyl]benzoic acid?
The InChIKey is DEAYIRRWEQYPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-19-15-9-5-13(6-10-15)11-12-3-7-14(8-4-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of 4-[(4-ethoxyphenyl)methyl]benzoic acid?
4-[(4-ethoxyphenyl)methyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 116927188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).