methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate

C25H32O4 — CID 59949039

IUPACmethyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CO[C@H](CO)CC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C25H32O4/c1-18-8-6-7-11-22(18)24-15-20(12-13-23(24)25(27)28-2)17-29-21(16-26)14-19-9-4-3-5-10-19/h6-8,11-13,15,19,21,26H,3-5,9-10,14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyYPRVMMFIDHRIGH-NRFANRHFSA-N
MW396.53 g/mol
LogP5.30
Rot. Bonds8

About methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 59949039) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID59949039
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Namemethyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CO[C@H](CO)CC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C25H32O4/c1-18-8-6-7-11-22(18)24-15-20(12-13-23(24)25(27)28-2)17-29-21(16-26)14-19-9-4-3-5-10-19/h6-8,11-13,15,19,21,26H,3-5,9-10,14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyYPRVMMFIDHRIGH-NRFANRHFSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
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
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336
4-[[(2R)-3-cyclohexyl-2-hydroxypropoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 70222866
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
methyl (2S)-2-[[4-[[(2S)-1-cyclobutyloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate (CID 59949039) is methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CO[C@H](CO)CC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is YPRVMMFIDHRIGH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32O4/c1-18-8-6-7-11-22(18)24-15-20(12-13-23(24)25(27)28-2)17-29-21(16-26)14-19-9-4-3-5-10-19/h6-8,11-13,15,19,21,26H,3-5,9-10,14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 396.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59949039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).