3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

C30H26ClNO7 — CID 108677875

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccccc2)cc1OCC
InChIInChI=1S/C30H26ClNO7/c1-4-37-21-12-11-20(16-22(21)38-5-2)32-26(17-9-7-6-8-10-17)25(28(34)30(32)35)27(33)23-14-18-13-19(31)15-24(36-3)29(18)39-23/h6-16,26,34H,4-5H2,1-3H3
InChIKeyMADCSTWJXRLQCR-UHFFFAOYSA-N
MW547.99 g/mol
LogP6.68
Rot. Bonds9

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 108677875) has the molecular formula C30H26ClNO7 and a molecular weight of 547.99 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID108677875
Molecular FormulaC30H26ClNO7
Molecular Weight547.99 g/mol
Exact Mass547.14
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccccc2)cc1OCC
InChIInChI=1S/C30H26ClNO7/c1-4-37-21-12-11-20(16-22(21)38-5-2)32-26(17-9-7-6-8-10-17)25(28(34)30(32)35)27(33)23-14-18-13-19(31)15-24(36-3)29(18)39-23/h6-16,26,34H,4-5H2,1-3H3
InChIKeyMADCSTWJXRLQCR-UHFFFAOYSA-N
XLogP6.68
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.99
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108677874
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108703736
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639249
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677876
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715537
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108579002
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682897
1-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108597796
1-(1H-benzimidazol-2-yl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108705128
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-chlorophenyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677440
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639336

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 108677875) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccccc2)cc1OCC.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is MADCSTWJXRLQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO7/c1-4-37-21-12-11-20(16-22(21)38-5-2)32-26(17-9-7-6-8-10-17)25(28(34)30(32)35)27(33)23-14-18-13-19(31)15-24(36-3)29(18)39-23/h6-16,26,34H,4-5H2,1-3H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 547.99 g/mol, XLogP of 6.68, 9 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-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 108677875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).