3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one

C27H26ClF2N3O6 — CID 22050498

About 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one (PubChem CID 22050498) has the molecular formula C27H26ClF2N3O6 and a molecular weight of 561.97 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one
• PubChem CID: 22050498
• Molecular Formula: C27H26ClF2N3O6
• Molecular Weight: 561.97 g/mol
• Exact Mass: 561.15
• IUPAC Name: 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one
• SMILES: Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)C(C)(C)O)CN2C(=O)CCO
• InChI: InChI=1S/C27H26ClF2N3O6/c1-15-10-22(39-13-16-4-5-17(29)11-19(16)30)24(28)25(36)33(15)18-6-7-20-21(12-18)32(26(37)27(2,3)38)14-31(20)23(35)8-9-34/h4-7,10-12,34,38H,8-9,13-14H2,1-3H3
• InChIKey: DKGWSYZDFFATBT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.97
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one?

The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one (CID 22050498) is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one.

What is the SMILES notation for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one?

The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)C(C)(C)O)CN2C(=O)CCO.

What is the InChIKey of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one?

The InChIKey is DKGWSYZDFFATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O6/c1-15-10-22(39-13-16-4-5-17(29)11-19(16)30)24(28)25(36)33(15)18-6-7-20-21(12-18)32(26(37)27(2,3)38)14-31(20)23(35)8-9-34/h4-7,10-12,34,38H,8-9,13-14H2,1-3H3.

What are the key properties of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one?

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one has a molecular weight of 561.97 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one is sourced from PubChem (CID 22050498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).