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

C24H19F3N2O4 — CID 51353687

IUPACmethyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3cc(O)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O4/c1-14(17-5-3-4-6-19(17)24(25,26)27)33-22-11-15(7-9-18(22)23(31)32-2)29-13-28-20-12-16(30)8-10-21(20)29/h3-14,30H,1-2H3
InChIKeyKDYCUHXKBSGZSW-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.68
Rot. Bonds5

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

methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (PubChem CID 51353687) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
PubChem CID51353687
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Namemethyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(-n2cnc3cc(O)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F3N2O4/c1-14(17-5-3-4-6-19(17)24(25,26)27)33-22-11-15(7-9-18(22)23(31)32-2)29-13-28-20-12-16(30)8-10-21(20)29/h3-14,30H,1-2H3
InChIKeyKDYCUHXKBSGZSW-UHFFFAOYSA-N
XLogP5.68
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The IUPAC name of methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (CID 51353687) is methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is COC(=O)c1ccc(-n2cnc3cc(O)ccc32)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The InChIKey is KDYCUHXKBSGZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-14(17-5-3-4-6-19(17)24(25,26)27)33-22-11-15(7-9-18(22)23(31)32-2)29-13-28-20-12-16(30)8-10-21(20)29/h3-14,30H,1-2H3.
What are the key properties of methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate has a molecular weight of 456.42 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-hydroxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is sourced from PubChem (CID 51353687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).