3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one

C22H18ClNO6 — CID 108616236

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(O)cc1
InChIInChI=1S/C22H18ClNO6/c1-29-9-8-24-19(12-2-5-15(25)6-3-12)18(21(27)22(24)28)20(26)17-11-13-10-14(23)4-7-16(13)30-17/h2-7,10-11,19,25,27H,8-9H2,1H3
InChIKeyJXSIYPDLYNDJEO-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.02
Rot. Bonds6

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 108616236) has the molecular formula C22H18ClNO6 and a molecular weight of 427.84 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
PubChem CID108616236
Molecular FormulaC22H18ClNO6
Molecular Weight427.84 g/mol
Exact Mass427.08
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(O)cc1
InChIInChI=1S/C22H18ClNO6/c1-29-9-8-24-19(12-2-5-15(25)6-3-12)18(21(27)22(24)28)20(26)17-11-13-10-14(23)4-7-16(13)30-17/h2-7,10-11,19,25,27H,8-9H2,1H3
InChIKeyJXSIYPDLYNDJEO-UHFFFAOYSA-N
XLogP4.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722
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)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108690329
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643768
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108690757
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 5164311
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108703386
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583
3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156084
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3493234
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108695012

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 108616236) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(O)cc1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The InChIKey is JXSIYPDLYNDJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO6/c1-29-9-8-24-19(12-2-5-15(25)6-3-12)18(21(27)22(24)28)20(26)17-11-13-10-14(23)4-7-16(13)30-17/h2-7,10-11,19,25,27H,8-9H2,1H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 427.84 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108616236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).