3-ethyl-5-(2-phenylethyl)benzoic acid

C17H18O2 — CID 142197554

IUPAC3-ethyl-5-(2-phenylethyl)benzoic acid
SMILESCCc1cc(CCc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C17H18O2/c1-2-13-10-15(12-16(11-13)17(18)19)9-8-14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H,18,19)
InChIKeyVTZFVBGYZOIOTE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.73
Rot. Bonds5

About 3-ethyl-5-(2-phenylethyl)benzoic acid

3-ethyl-5-(2-phenylethyl)benzoic acid (PubChem CID 142197554) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-ethyl-5-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-ethyl-5-(2-phenylethyl)benzoic acid
PubChem CID142197554
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-ethyl-5-(2-phenylethyl)benzoic acid
SMILESCCc1cc(CCc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C17H18O2/c1-2-13-10-15(12-16(11-13)17(18)19)9-8-14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H,18,19)
InChIKeyVTZFVBGYZOIOTE-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethylbenzoic acid;propane
CID 177324794
2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
CID 175316956
ethylbenzene;4-hydroxybenzoic acid
CID 67658801
1-ethyl-3-(2-phenylethyl)benzene;molecular hydrogen
CID 142077285
benzoic acid;ethylbenzene;formic acid
CID 141050688
3,5-dihexylbenzoic acid
CID 141246135
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
CID 174540929
butane-2,3-dione;ethylbenzene
CID 174875574
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-phenylethyl)benzoic acid?
The IUPAC name of 3-ethyl-5-(2-phenylethyl)benzoic acid (CID 142197554) is 3-ethyl-5-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 3-ethyl-5-(2-phenylethyl)benzoic acid?
The canonical SMILES for 3-ethyl-5-(2-phenylethyl)benzoic acid is CCc1cc(CCc2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 3-ethyl-5-(2-phenylethyl)benzoic acid?
The InChIKey is VTZFVBGYZOIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-13-10-15(12-16(11-13)17(18)19)9-8-14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 3-ethyl-5-(2-phenylethyl)benzoic acid?
3-ethyl-5-(2-phenylethyl)benzoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 142197554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).