methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate

C28H35N3O3 — CID 59948541

IUPACmethyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(CCC2CCCCC2)c2cnnn2C)cc1-c1ccccc1C
InChIInChI=1S/C28H35N3O3/c1-20-9-7-8-12-23(20)25-17-22(13-15-24(25)28(32)33-3)19-34-27(26-18-29-30-31(26)2)16-14-21-10-5-4-6-11-21/h7-9,12-13,15,17-18,21,27H,4-6,10-11,14,16,19H2,1-3H3
InChIKeyIHWCPSICBQNSCD-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.20
Rot. Bonds9

About methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 59948541) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate
PubChem CID59948541
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Namemethyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(COC(CCC2CCCCC2)c2cnnn2C)cc1-c1ccccc1C
InChIInChI=1S/C28H35N3O3/c1-20-9-7-8-12-23(20)25-17-22(13-15-24(25)28(32)33-3)19-34-27(26-18-29-30-31(26)2)16-14-21-10-5-4-6-11-21/h7-9,12-13,15,17-18,21,27H,4-6,10-11,14,16,19H2,1-3H3
InChIKeyIHWCPSICBQNSCD-UHFFFAOYSA-N
XLogP6.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate (CID 59948541) is methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(COC(CCC2CCCCC2)c2cnnn2C)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is IHWCPSICBQNSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-20-9-7-8-12-23(20)25-17-22(13-15-24(25)28(32)33-3)19-34-27(26-18-29-30-31(26)2)16-14-21-10-5-4-6-11-21/h7-9,12-13,15,17-18,21,27H,4-6,10-11,14,16,19H2,1-3H3.
What are the key properties of methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 461.61 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 59948541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).