ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate

C31H30ClF2N3O3 — CID 90870223

About ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate

ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate (PubChem CID 90870223) has the molecular formula C31H30ClF2N3O3 and a molecular weight of 566.05 g/mol. Its IUPAC name is ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate
• PubChem CID: 90870223
• Molecular Formula: C31H30ClF2N3O3
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.19
• IUPAC Name: ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N(C(C)=O)C2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1
• InChI: InChI=1S/C31H30ClF2N3O3/c1-3-40-29(39)17-21-7-13-24(14-8-21)36(20(2)38)31(15-5-4-6-16-31)37-28-19-26(34)25(33)18-27(28)35-30(37)22-9-11-23(32)12-10-22/h7-14,18-19H,3-6,15-17H2,1-2H3
• InChIKey: XOIXNWFYECTSBA-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate (CID 90870223) is ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(N(C(C)=O)C2(n3c(-c4ccc(Cl)cc4)nc4cc(F)c(F)cc43)CCCCC2)cc1.

What is the InChIKey of ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate?

The InChIKey is XOIXNWFYECTSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O3/c1-3-40-29(39)17-21-7-13-24(14-8-21)36(20(2)38)31(15-5-4-6-16-31)37-28-19-26(34)25(33)18-27(28)35-30(37)22-9-11-23(32)12-10-22/h7-14,18-19H,3-6,15-17H2,1-2H3.

What are the key properties of ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate?

ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate has a molecular weight of 566.05 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]acetate is sourced from PubChem (CID 90870223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).