3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid

C17H18O3 — CID 82160685

IUPAC3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(Cc2ccc(CO)cc2)C(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-12-2-8-15(9-3-12)16(17(19)20)10-13-4-6-14(11-18)7-5-13/h2-9,16,18H,10-11H2,1H3,(H,19,20)
InChIKeyKRFOTCVQYZQTMO-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.90
Rot. Bonds5

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

3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid (PubChem CID 82160685) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
PubChem CID82160685
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(Cc2ccc(CO)cc2)C(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-12-2-8-15(9-3-12)16(17(19)20)10-13-4-6-14(11-18)7-5-13/h2-9,16,18H,10-11H2,1H3,(H,19,20)
InChIKeyKRFOTCVQYZQTMO-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
CID 82160875
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
2-(3-hydroxyphenyl)-3-(4-methylphenyl)propanoic acid
CID 83955052
2,3-bis(4-methylphenyl)propanehydrazide
CID 70580652
4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
3-(4-ethylphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83953187
(4-methylphenyl)methanol
CID 138734499
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
(2S)-2,3-diphenylpropanoic acid
CID 737125
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid (CID 82160685) is 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid is Cc1ccc(C(Cc2ccc(CO)cc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid?
The InChIKey is KRFOTCVQYZQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-2-8-15(9-3-12)16(17(19)20)10-13-4-6-14(11-18)7-5-13/h2-9,16,18H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid?
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.90, 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-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 82160685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).