3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid

C17H18O2 — CID 174439216

IUPAC3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
SMILESCCc1ccc(Cc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C17H18O2/c1-3-13-5-7-14(8-6-13)10-16-11-15(17(18)19)9-4-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeyOSSAFYMQSCDUDY-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.85
Rot. Bonds4

About 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid

3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid (PubChem CID 174439216) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
PubChem CID174439216
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
SMILESCCc1ccc(Cc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C17H18O2/c1-3-13-5-7-14(8-6-13)10-16-11-15(17(18)19)9-4-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeyOSSAFYMQSCDUDY-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-4-methylbenzoic acid
CID 22349488
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
CID 123763609
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-ethylbenzoic acid;formaldehyde
CID 155718391
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid (CID 174439216) is 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid is CCc1ccc(Cc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid?
The InChIKey is OSSAFYMQSCDUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-13-5-7-14(8-6-13)10-16-11-15(17(18)19)9-4-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid?
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 174439216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).