3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one

C22H18ClNO4 — CID 108640583

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccccc1
InChIInChI=1S/C22H18ClNO4/c1-2-10-24-19(13-6-4-3-5-7-13)18(21(26)22(24)27)20(25)17-12-14-11-15(23)8-9-16(14)28-17/h3-9,11-12,19,26H,2,10H2,1H3
InChIKeyAXTKLKPWRRYYPV-UHFFFAOYSA-N
MW395.84 g/mol
LogP5.07
Rot. Bonds5

About 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one (PubChem CID 108640583) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
PubChem CID108640583
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccccc1
InChIInChI=1S/C22H18ClNO4/c1-2-10-24-19(13-6-4-3-5-7-13)18(21(26)22(24)27)20(25)17-12-14-11-15(23)8-9-16(14)28-17/h3-9,11-12,19,26H,2,10H2,1H3
InChIKeyAXTKLKPWRRYYPV-UHFFFAOYSA-N
XLogP5.07
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620648
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108616236
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108646968
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108690757
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108690329
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620847
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108614846
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108695012
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one (CID 108640583) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccccc1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one?
The InChIKey is AXTKLKPWRRYYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-2-10-24-19(13-6-4-3-5-7-13)18(21(26)22(24)27)20(25)17-12-14-11-15(23)8-9-16(14)28-17/h3-9,11-12,19,26H,2,10H2,1H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one has a molecular weight of 395.84 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108640583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).