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

C27H33N3O3 — CID 59949703

IUPAC4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cnnn2C)ccc1C(=O)O
InChIInChI=1S/C27H33N3O3/c1-19-8-6-7-11-22(19)24-16-21(12-14-23(24)27(31)32)18-33-26(25-17-28-29-30(25)2)15-13-20-9-4-3-5-10-20/h6-8,11-12,14,16-17,20,26H,3-5,9-10,13,15,18H2,1-2H3,(H,31,32)
InChIKeyGZORFNAOFLXNJI-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.11
Rot. Bonds9

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

4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 59949703) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID59949703
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cnnn2C)ccc1C(=O)O
InChIInChI=1S/C27H33N3O3/c1-19-8-6-7-11-22(19)24-16-21(12-14-23(24)27(31)32)18-33-26(25-17-28-29-30(25)2)15-13-20-9-4-3-5-10-20/h6-8,11-12,14,16-17,20,26H,3-5,9-10,13,15,18H2,1-2H3,(H,31,32)
InChIKeyGZORFNAOFLXNJI-UHFFFAOYSA-N
XLogP6.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid (CID 59949703) is 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cnnn2C)ccc1C(=O)O.
What is the InChIKey of 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is GZORFNAOFLXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-8-6-7-11-22(19)24-16-21(12-14-23(24)27(31)32)18-33-26(25-17-28-29-30(25)2)15-13-20-9-4-3-5-10-20/h6-8,11-12,14,16-17,20,26H,3-5,9-10,13,15,18H2,1-2H3,(H,31,32).
What are the key properties of 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid?
4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 59949703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).