3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

C25H24ClNO7 — CID 108580535

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccc(OC)c1OC
InChIInChI=1S/C25H24ClNO7/c1-31-11-5-10-27-21(16-6-4-7-18(32-2)24(16)33-3)20(23(29)25(27)30)22(28)19-13-14-12-15(26)8-9-17(14)34-19/h4,6-9,12-13,21,29H,5,10-11H2,1-3H3
InChIKeyCPMYULFRTCJCRH-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.72
Rot. Bonds9

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 108580535) has the molecular formula C25H24ClNO7 and a molecular weight of 485.92 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
PubChem CID108580535
Molecular FormulaC25H24ClNO7
Molecular Weight485.92 g/mol
Exact Mass485.12
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccc(OC)c1OC
InChIInChI=1S/C25H24ClNO7/c1-31-11-5-10-27-21(16-6-4-7-18(32-2)24(16)33-3)20(23(29)25(27)30)22(28)19-13-14-12-15(26)8-9-17(14)34-19/h4,6-9,12-13,21,29H,5,10-11H2,1-3H3
InChIKeyCPMYULFRTCJCRH-UHFFFAOYSA-N
XLogP4.72
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108614846
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580536
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643768
2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866268
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108646968
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 5164311
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108645657
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108616236
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108651845
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108651974
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 108580535) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccc(OC)c1OC.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The InChIKey is CPMYULFRTCJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO7/c1-31-11-5-10-27-21(16-6-4-7-18(32-2)24(16)33-3)20(23(29)25(27)30)22(28)19-13-14-12-15(26)8-9-17(14)34-19/h4,6-9,12-13,21,29H,5,10-11H2,1-3H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 485.92 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 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-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108580535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).