3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid

C16H16O3 — CID 82160875

IUPAC3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C16H16O3/c17-11-13-8-6-12(7-9-13)10-15(16(18)19)14-4-2-1-3-5-14/h1-9,15,17H,10-11H2,(H,18,19)
InChIKeyPKWHMVXSNFEKPV-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.59
Rot. Bonds5

About 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid

3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid (PubChem CID 82160875) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
PubChem CID82160875
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C16H16O3/c17-11-13-8-6-12(7-9-13)10-15(16(18)19)14-4-2-1-3-5-14/h1-9,15,17H,10-11H2,(H,18,19)
InChIKeyPKWHMVXSNFEKPV-UHFFFAOYSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,3-diphenylpropanoic acid
CID 737125
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
(2R)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanoic acid
CID 163124301
4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
CID 163124302
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125
(2S)-2,3-diphenylpropanoate
CID 6993748

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid (CID 82160875) is 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid is O=C(O)C(Cc1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid?
The InChIKey is PKWHMVXSNFEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-11-13-8-6-12(7-9-13)10-15(16(18)19)14-4-2-1-3-5-14/h1-9,15,17H,10-11H2,(H,18,19).
What are the key properties of 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid?
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 82160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).