3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid

C22H26O3 — CID 13396588

IUPAC3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(O)(CC(=O)O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C22H26O3/c1-16-6-5-9-20(14-16)22(25,15-21(23)24)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h5-6,9-14,17,25H,2-4,7-8,15H2,1H3,(H,23,24)
InChIKeyPHOZVLLKQZEJEU-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.75
Rot. Bonds5

About 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid

3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid (PubChem CID 13396588) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid
PubChem CID13396588
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(O)(CC(=O)O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C22H26O3/c1-16-6-5-9-20(14-16)22(25,15-21(23)24)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h5-6,9-14,17,25H,2-4,7-8,15H2,1H3,(H,23,24)
InChIKeyPHOZVLLKQZEJEU-UHFFFAOYSA-N
XLogP4.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid (CID 13396588) is 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(O)(CC(=O)O)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid?
The InChIKey is PHOZVLLKQZEJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-16-6-5-9-20(14-16)22(25,15-21(23)24)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h5-6,9-14,17,25H,2-4,7-8,15H2,1H3,(H,23,24).
What are the key properties of 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid?
3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenyl)-3-hydroxy-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 13396588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).