3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C25H25ClN2O6 — CID 108613736

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C25H25ClN2O6/c1-27(2)8-9-28-21(14-6-5-7-17(11-14)32-3)20(23(30)25(28)31)22(29)18-12-15-10-16(26)13-19(33-4)24(15)34-18/h5-7,10-13,21,30H,8-9H2,1-4H3
InChIKeyQSEBQEKCOGVMBB-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.24
Rot. Bonds8

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108613736) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108613736
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C25H25ClN2O6/c1-27(2)8-9-28-21(14-6-5-7-17(11-14)32-3)20(23(30)25(28)31)22(29)18-12-15-10-16(26)13-19(33-4)24(15)34-18/h5-7,10-13,21,30H,8-9H2,1-4H3
InChIKeyQSEBQEKCOGVMBB-UHFFFAOYSA-N
XLogP4.24
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108699026
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634812
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108643280
[5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
CID 108696900
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600581
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108698939
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108689756
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 3885831
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 35043314
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595434
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600645

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 108613736) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is QSEBQEKCOGVMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-27(2)8-9-28-21(14-6-5-7-17(11-14)32-3)20(23(30)25(28)31)22(29)18-12-15-10-16(26)13-19(33-4)24(15)34-18/h5-7,10-13,21,30H,8-9H2,1-4H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 484.94 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108613736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).