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

C29H24ClNO6 — CID 108690329

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H24ClNO6/c1-35-14-13-31-26(19-7-10-22(11-8-19)36-17-18-5-3-2-4-6-18)25(28(33)29(31)34)27(32)24-16-20-15-21(30)9-12-23(20)37-24/h2-12,15-16,26,33H,13-14,17H2,1H3
InChIKeyGVUXJNMXXNQCEC-UHFFFAOYSA-N
MW517.97 g/mol
LogP5.89
Rot. Bonds9

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108690329) has the molecular formula C29H24ClNO6 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108690329
Molecular FormulaC29H24ClNO6
Molecular Weight517.97 g/mol
Exact Mass517.13
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H24ClNO6/c1-35-14-13-31-26(19-7-10-22(11-8-19)36-17-18-5-3-2-4-6-18)25(28(33)29(31)34)27(32)24-16-20-15-21(30)9-12-23(20)37-24/h2-12,15-16,26,33H,13-14,17H2,1H3
InChIKeyGVUXJNMXXNQCEC-UHFFFAOYSA-N
XLogP5.89
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108703386
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)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108702967
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108705390
3-(1-benzofuran-2-carbonyl)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 4175163
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583
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)-4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643768
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 5164311
3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156084

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 108690329) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is GVUXJNMXXNQCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO6/c1-35-14-13-31-26(19-7-10-22(11-8-19)36-17-18-5-3-2-4-6-18)25(28(33)29(31)34)27(32)24-16-20-15-21(30)9-12-23(20)37-24/h2-12,15-16,26,33H,13-14,17H2,1H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 517.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 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-1-(2-methoxyethyl)-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108690329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).