methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate

C28H38O3 — CID 59949640

IUPACmethyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCCCC[C@H](CC1CCCCC1)OCc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C28H38O3/c1-4-5-14-24(18-22-12-7-6-8-13-22)31-20-23-16-17-26(28(29)30-3)27(19-23)25-15-10-9-11-21(25)2/h9-11,15-17,19,22,24H,4-8,12-14,18,20H2,1-3H3/t24-/m1/s1
InChIKeyABFUNNNCICZCSR-XMMPIXPASA-N
MW422.61 g/mol
LogP7.49
Rot. Bonds10

About methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 59949640) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID59949640
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Namemethyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCCCC[C@H](CC1CCCCC1)OCc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C28H38O3/c1-4-5-14-24(18-22-12-7-6-8-13-22)31-20-23-16-17-26(28(29)30-3)27(19-23)25-15-10-9-11-21(25)2/h9-11,15-17,19,22,24H,4-8,12-14,18,20H2,1-3H3/t24-/m1/s1
InChIKeyABFUNNNCICZCSR-XMMPIXPASA-N
XLogP7.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.49
H-Bond Donors ≤ 50
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
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
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 (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
(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 (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate (CID 59949640) is methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate is CCCC[C@H](CC1CCCCC1)OCc1ccc(C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is ABFUNNNCICZCSR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H38O3/c1-4-5-14-24(18-22-12-7-6-8-13-22)31-20-23-16-17-26(28(29)30-3)27(19-23)25-15-10-9-11-21(25)2/h9-11,15-17,19,22,24H,4-8,12-14,18,20H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 422.61 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59949640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).