methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate

C30H29F3N2O4 — CID 51355440

IUPACmethyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3cc(OC4CCCCC4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F3N2O4/c1-19(23-10-6-7-11-25(23)30(31,32)33)38-28-16-20(12-14-24(28)29(36)37-2)35-18-34-26-17-22(13-15-27(26)35)39-21-8-4-3-5-9-21/h6-7,10-19,21H,3-5,8-9H2,1-2H3
InChIKeyDTRXQKVHWCBFGF-UHFFFAOYSA-N
MW538.57 g/mol
LogP7.68
Rot. Bonds7

About methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate

methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (PubChem CID 51355440) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
PubChem CID51355440
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Namemethyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3cc(OC4CCCCC4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F3N2O4/c1-19(23-10-6-7-11-25(23)30(31,32)33)38-28-16-20(12-14-24(28)29(36)37-2)35-18-34-26-17-22(13-15-27(26)35)39-21-8-4-3-5-9-21/h6-7,10-19,21H,3-5,8-9H2,1-2H3
InChIKeyDTRXQKVHWCBFGF-UHFFFAOYSA-N
XLogP7.68
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The IUPAC name of methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (CID 51355440) is methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is COC(=O)c1ccc(-n2cnc3cc(OC4CCCCC4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The InChIKey is DTRXQKVHWCBFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-19(23-10-6-7-11-25(23)30(31,32)33)38-28-16-20(12-14-24(28)29(36)37-2)35-18-34-26-17-22(13-15-27(26)35)39-21-8-4-3-5-9-21/h6-7,10-19,21H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate has a molecular weight of 538.57 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is sourced from PubChem (CID 51355440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).