3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one

C28H28ClF2N3O6 — CID 22051113

About 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one (PubChem CID 22051113) has the molecular formula C28H28ClF2N3O6 and a molecular weight of 576.00 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one
• PubChem CID: 22051113
• Molecular Formula: C28H28ClF2N3O6
• Molecular Weight: 576.00 g/mol
• Exact Mass: 575.16
• IUPAC Name: 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one
• SMILES: CC(C)(O)CC(=O)N1CN(C(=O)CCO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
• InChI: InChI=1S/C28H28ClF2N3O6/c1-28(2,39)13-25(37)33-16-34(24(36)8-10-35)22-11-17(3-6-21(22)33)14-32-9-7-23(26(29)27(32)38)40-15-18-4-5-19(30)12-20(18)31/h3-7,9,11-12,35,39H,8,10,13-16H2,1-2H3
• InChIKey: HRMWVKGSMMQOQQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.00
LogP ≤ 5	3.59
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-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one?

The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one (CID 22051113) is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one.

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

The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one is CC(C)(O)CC(=O)N1CN(C(=O)CCO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.

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

The InChIKey is HRMWVKGSMMQOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O6/c1-28(2,39)13-25(37)33-16-34(24(36)8-10-35)22-11-17(3-6-21(22)33)14-32-9-7-23(26(29)27(32)38)40-15-18-4-5-19(30)12-20(18)31/h3-7,9,11-12,35,39H,8,10,13-16H2,1-2H3.

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

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one has a molecular weight of 576.00 g/mol, XLogP of 3.59, 9 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-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one is sourced from PubChem (CID 22051113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).