2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid

C29H32O4 — CID 21084282

IUPAC2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C29H32O4/c1-29(28(30)31,33-27-18-14-25(15-19-27)24-10-6-3-7-11-24)20-22-12-16-26(17-13-22)32-21-23-8-4-2-5-9-23/h2,4-5,8-9,12-19,24H,3,6-7,10-11,20-21H2,1H3,(H,30,31)
InChIKeyZXKFNBKOIOIZHF-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.78
Rot. Bonds9

About 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid

2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 21084282) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID21084282
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C29H32O4/c1-29(28(30)31,33-27-18-14-25(15-19-27)24-10-6-3-7-11-24)20-22-12-16-26(17-13-22)32-21-23-8-4-2-5-9-23/h2,4-5,8-9,12-19,24H,3,6-7,10-11,20-21H2,1H3,(H,30,31)
InChIKeyZXKFNBKOIOIZHF-UHFFFAOYSA-N
XLogP6.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-cyclohexylphenoxy)-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 69314782
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
CID 58782300
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid
CID 68685222
4-(4-phenylmethoxyphenyl)cyclohexan-1-ol
CID 19602799
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid (CID 21084282) is 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid is CC(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccc(C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is ZXKFNBKOIOIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-29(28(30)31,33-27-18-14-25(15-19-27)24-10-6-3-7-11-24)20-22-12-16-26(17-13-22)32-21-23-8-4-2-5-9-23/h2,4-5,8-9,12-19,24H,3,6-7,10-11,20-21H2,1H3,(H,30,31).
What are the key properties of 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 21084282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).