ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate

C41H34ClF3N4O4S — CID 67186769

IUPACethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3c2nc(Cl)n3C)c1.CCOC(=O)c1cccc(-c2cccc3c2nc(Sc2cccc(C(F)(F)F)c2)n3C)c1
InChIInChI=1S/C24H19F3N2O2S.C17H15ClN2O2/c1-3-31-22(30)16-8-4-7-15(13-16)19-11-6-12-20-21(19)28-23(29(20)2)32-18-10-5-9-17(14-18)24(25,26)27;1-3-22-16(21)12-7-4-6-11(10-12)13-8-5-9-14-15(13)19-17(18)20(14)2/h4-14H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyFUCFHSGNKIPYND-UHFFFAOYSA-N
MW771.26 g/mol
LogP10.66
Rot. Bonds8

About ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate

ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate (PubChem CID 67186769) has the molecular formula C41H34ClF3N4O4S and a molecular weight of 771.26 g/mol. Its IUPAC name is ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate
PubChem CID67186769
Molecular FormulaC41H34ClF3N4O4S
Molecular Weight771.26 g/mol
Exact Mass770.19
IUPAC Nameethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3c2nc(Cl)n3C)c1.CCOC(=O)c1cccc(-c2cccc3c2nc(Sc2cccc(C(F)(F)F)c2)n3C)c1
InChIInChI=1S/C24H19F3N2O2S.C17H15ClN2O2/c1-3-31-22(30)16-8-4-7-15(13-16)19-11-6-12-20-21(19)28-23(29(20)2)32-18-10-5-9-17(14-18)24(25,26)27;1-3-22-16(21)12-7-4-6-11(10-12)13-8-5-9-14-15(13)19-17(18)20(14)2/h4-14H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyFUCFHSGNKIPYND-UHFFFAOYSA-N
XLogP10.66
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.26
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate?
The IUPAC name of ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate (CID 67186769) is ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate.
What is the SMILES notation for ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate?
The canonical SMILES for ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3c2nc(Cl)n3C)c1.CCOC(=O)c1cccc(-c2cccc3c2nc(Sc2cccc(C(F)(F)F)c2)n3C)c1.
What is the InChIKey of ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate?
The InChIKey is FUCFHSGNKIPYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S.C17H15ClN2O2/c1-3-31-22(30)16-8-4-7-15(13-16)19-11-6-12-20-21(19)28-23(29(20)2)32-18-10-5-9-17(14-18)24(25,26)27;1-3-22-16(21)12-7-4-6-11(10-12)13-8-5-9-14-15(13)19-17(18)20(14)2/h4-14H,3H2,1-2H3;4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate?
ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate has a molecular weight of 771.26 g/mol, XLogP of 10.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate is sourced from PubChem (CID 67186769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).