methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate

C31H35ClO3 — CID 59949296

IUPACmethyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(CCC2CCCCC2)c2cccc(Cl)c2)cc1-c1ccccc1C
InChIInChI=1S/C31H35ClO3/c1-22-9-6-7-14-27(22)29-19-24(15-17-28(29)31(33)34-2)21-35-30(25-12-8-13-26(32)20-25)18-16-23-10-4-3-5-11-23/h6-9,12-15,17,19-20,23,30H,3-5,10-11,16,18,21H2,1-2H3
InChIKeyDZTBUWFSUXYMJJ-UHFFFAOYSA-N
MW491.07 g/mol
LogP8.72
Rot. Bonds9

About methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 59949296) has the molecular formula C31H35ClO3 and a molecular weight of 491.07 g/mol. Its IUPAC name is methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
PubChem CID59949296
Molecular FormulaC31H35ClO3
Molecular Weight491.07 g/mol
Exact Mass490.23
IUPAC Namemethyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(CCC2CCCCC2)c2cccc(Cl)c2)cc1-c1ccccc1C
InChIInChI=1S/C31H35ClO3/c1-22-9-6-7-14-27(22)29-19-24(15-17-28(29)31(33)34-2)21-35-30(25-12-8-13-26(32)20-25)18-16-23-10-4-3-5-11-23/h6-9,12-15,17,19-20,23,30H,3-5,10-11,16,18,21H2,1-2H3
InChIKeyDZTBUWFSUXYMJJ-UHFFFAOYSA-N
XLogP8.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.07
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014277
lithium;2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282005
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 59948548
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-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 22014052
methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
CID 70224929
3-[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)phenyl]benzoic acid
CID 11960815
lithium;2-[[4-[[3-cyclohexyl-1-(1,3-oxazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281770
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate (CID 59949296) is methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(COC(CCC2CCCCC2)c2cccc(Cl)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is DZTBUWFSUXYMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClO3/c1-22-9-6-7-14-27(22)29-19-24(15-17-28(29)31(33)34-2)21-35-30(25-12-8-13-26(32)20-25)18-16-23-10-4-3-5-11-23/h6-9,12-15,17,19-20,23,30H,3-5,10-11,16,18,21H2,1-2H3.
What are the key properties of methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 491.07 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59949296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).