3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid

C23H22O3 — CID 154452580

IUPAC3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid
SMILESCC(c1ccccc1)(c1ccccc1)c1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C23H22O3/c1-23(18-8-4-2-5-9-18,19-10-6-3-7-11-19)20-16-17(12-14-21(20)24)13-15-22(25)26/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)
InChIKeyLWNGSDMJZZWNKH-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.76
Rot. Bonds6

About 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid

3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid (PubChem CID 154452580) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid
PubChem CID154452580
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid
SMILESCC(c1ccccc1)(c1ccccc1)c1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C23H22O3/c1-23(18-8-4-2-5-9-18,19-10-6-3-7-11-19)20-16-17(12-14-21(20)24)13-15-22(25)26/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)
InChIKeyLWNGSDMJZZWNKH-UHFFFAOYSA-N
XLogP4.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid
CID 175027747
3-(3-benzamido-4-hydroxyphenyl)propanoic acid
CID 58017754
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
CID 173394022
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid (CID 154452580) is 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid is CC(c1ccccc1)(c1ccccc1)c1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid?
The InChIKey is LWNGSDMJZZWNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-23(18-8-4-2-5-9-18,19-10-6-3-7-11-19)20-16-17(12-14-21(20)24)13-15-22(25)26/h2-12,14,16,24H,13,15H2,1H3,(H,25,26).
What are the key properties of 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid?
3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 154452580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).