1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C23H21F2N3O4 — CID 108700279

IUPAC1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C23H21F2N3O4/c1-11(2)7-18(29)19-20(12-5-4-6-13(8-12)32-3)28(22(31)21(19)30)23-26-16-9-14(24)15(25)10-17(16)27-23/h4-6,8-11,20,30H,7H2,1-3H3,(H,26,27)
InChIKeyYWOHQNUSLZTDKE-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.36
Rot. Bonds6

About 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108700279) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108700279
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C23H21F2N3O4/c1-11(2)7-18(29)19-20(12-5-4-6-13(8-12)32-3)28(22(31)21(19)30)23-26-16-9-14(24)15(25)10-17(16)27-23/h4-6,8-11,20,30H,7H2,1-3H3,(H,26,27)
InChIKeyYWOHQNUSLZTDKE-UHFFFAOYSA-N
XLogP4.36
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108698487
1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108700301
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700265
(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700249
4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700308
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700237
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577109
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698482
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108700279) is 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1.
What is the InChIKey of 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is YWOHQNUSLZTDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-11(2)7-18(29)19-20(12-5-4-6-13(8-12)32-3)28(22(31)21(19)30)23-26-16-9-14(24)15(25)10-17(16)27-23/h4-6,8-11,20,30H,7H2,1-3H3,(H,26,27).
What are the key properties of 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 441.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108700279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).