4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid

C24H30O4 — CID 70222866

IUPAC4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC[C@H](O)CC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C24H30O4/c1-17-7-5-6-10-21(17)23-14-19(11-12-22(23)24(26)27)15-28-16-20(25)13-18-8-3-2-4-9-18/h5-7,10-12,14,18,20,25H,2-4,8-9,13,15-16H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyMIJNNUPKEDQFPJ-HXUWFJFHSA-N
MW382.50 g/mol
LogP5.21
Rot. Bonds8

About 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid

4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 70222866) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID70222866
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC[C@H](O)CC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C24H30O4/c1-17-7-5-6-10-21(17)23-14-19(11-12-22(23)24(26)27)15-28-16-20(25)13-18-8-3-2-4-9-18/h5-7,10-12,14,18,20,25H,2-4,8-9,13,15-16H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyMIJNNUPKEDQFPJ-HXUWFJFHSA-N
XLogP5.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 59948548
CID 70228642
CID 70228642
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949354
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid
CID 22014108

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid (CID 70222866) is 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1cc(COC[C@H](O)CC2CCCCC2)ccc1C(=O)O.
What is the InChIKey of 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is MIJNNUPKEDQFPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30O4/c1-17-7-5-6-10-21(17)23-14-19(11-12-22(23)24(26)27)15-28-16-20(25)13-18-8-3-2-4-9-18/h5-7,10-12,14,18,20,25H,2-4,8-9,13,15-16H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid?
4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 382.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 70222866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).