(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid

C22H26O3 — CID 13153065

IUPAC(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C22H26O3/c1-15-7-9-19(10-8-15)21(23)20(22(24)25)18-13-11-17(12-14-18)16-5-3-2-4-6-16/h7-14,16,20-21,23H,2-6H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyBMERQOULNHZHJT-NHCUHLMSSA-N
MW338.45 g/mol
LogP4.94
Rot. Bonds5

About (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid

(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid (PubChem CID 13153065) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid
PubChem CID13153065
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C22H26O3/c1-15-7-9-19(10-8-15)21(23)20(22(24)25)18-13-11-17(12-14-18)16-5-3-2-4-6-16/h7-14,16,20-21,23H,2-6H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyBMERQOULNHZHJT-NHCUHLMSSA-N
XLogP4.94
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 ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxybutanoic acid
CID 13153059
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
(2S)-2-amino-2-(4-cyclohexylphenyl)acetic acid
CID 66512949
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
2-(4-cyclohexylphenyl)-2-(dimethylamino)acetic acid
CID 82090569
1-cyclohexyl-4-methylbenzene;methoxymethane
CID 143168317
2-(4-cyclobutylphenyl)propanoic acid
CID 116506632
1-(4-cyclobutylphenyl)-2-phenylethane-1,2-diol
CID 103459446
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
N-(4-cyclohexylphenyl)-4-methyl-N-(4-propan-2-ylphenyl)aniline
CID 58383017
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid (CID 13153065) is (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid?
The InChIKey is BMERQOULNHZHJT-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26O3/c1-15-7-9-19(10-8-15)21(23)20(22(24)25)18-13-11-17(12-14-18)16-5-3-2-4-6-16/h7-14,16,20-21,23H,2-6H2,1H3,(H,24,25)/t20-,21-/m1/s1.
What are the key properties of (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid?
(2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-cyclohexylphenyl)-3-hydroxy-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 13153065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).