ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate

C28H21F3N2O3 — CID 4846937

IUPACethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)o2)cc1
InChIInChI=1S/C28H21F3N2O3/c1-2-35-27(34)20-10-8-19(9-11-20)24-14-15-25(36-24)26-32-22-16-21(28(29,30)31)12-13-23(22)33(26)17-18-6-4-3-5-7-18/h3-16H,2,17H2,1H3
InChIKeyKOPXJQAWFZBXIQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP7.21
Rot. Bonds6

About ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate

ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate (PubChem CID 4846937) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
PubChem CID4846937
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Nameethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)o2)cc1
InChIInChI=1S/C28H21F3N2O3/c1-2-35-27(34)20-10-8-19(9-11-20)24-14-15-25(36-24)26-32-22-16-21(28(29,30)31)12-13-23(22)33(26)17-18-6-4-3-5-7-18/h3-16H,2,17H2,1H3
InChIKeyKOPXJQAWFZBXIQ-UHFFFAOYSA-N
XLogP7.21
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate (CID 4846937) is ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3Cc3ccccc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate?
The InChIKey is KOPXJQAWFZBXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c1-2-35-27(34)20-10-8-19(9-11-20)24-14-15-25(36-24)26-32-22-16-21(28(29,30)31)12-13-23(22)33(26)17-18-6-4-3-5-7-18/h3-16H,2,17H2,1H3.
What are the key properties of ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate?
ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate has a molecular weight of 490.48 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate is sourced from PubChem (CID 4846937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).