3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one

C29H23ClN4O5 — CID 108707719

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3ccc(N(C)C)cc3)[nH]c2c1
InChIInChI=1S/C29H23ClN4O5/c1-33(2)18-7-4-15(5-8-18)25-24(26(35)23-13-16-12-17(30)6-11-22(16)39-23)27(36)28(37)34(25)29-31-20-10-9-19(38-3)14-21(20)32-29/h4-14,25,36H,1-3H3,(H,31,32)
InChIKeyUUASNUDBSXMTQP-UHFFFAOYSA-N
MW542.98 g/mol
LogP5.82
Rot. Bonds6

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one (PubChem CID 108707719) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
PubChem CID108707719
Molecular FormulaC29H23ClN4O5
Molecular Weight542.98 g/mol
Exact Mass542.14
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3ccc(N(C)C)cc3)[nH]c2c1
InChIInChI=1S/C29H23ClN4O5/c1-33(2)18-7-4-15(5-8-18)25-24(26(35)23-13-16-12-17(30)6-11-22(16)39-23)27(36)28(37)34(25)29-31-20-10-9-19(38-3)14-21(20)32-29/h4-14,25,36H,1-3H3,(H,31,32)
InChIKeyUUASNUDBSXMTQP-UHFFFAOYSA-N
XLogP5.82
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108707646
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723848
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707689
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698482
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108590613
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108706343
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
CID 108701688
4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108698487
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108700122

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one (CID 108707719) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3ccc(N(C)C)cc3)[nH]c2c1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is UUASNUDBSXMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-33(2)18-7-4-15(5-8-18)25-24(26(35)23-13-16-12-17(30)6-11-22(16)39-23)27(36)28(37)34(25)29-31-20-10-9-19(38-3)14-21(20)32-29/h4-14,25,36H,1-3H3,(H,31,32).
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 542.98 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).