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

C31H22ClNO6 — CID 108702967

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccc(OCc2ccccc2)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C31H22ClNO6/c32-22-10-13-25-21(15-22)16-26(39-25)29(34)27-28(33(31(36)30(27)35)17-24-7-4-14-37-24)20-8-11-23(12-9-20)38-18-19-5-2-1-3-6-19/h1-16,28,35H,17-18H2
InChIKeyWDGVCPZFCZMKCB-UHFFFAOYSA-N
MW539.97 g/mol
LogP7.04
Rot. Bonds8

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

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108702967) has the molecular formula C31H22ClNO6 and a molecular weight of 539.97 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108702967
Molecular FormulaC31H22ClNO6
Molecular Weight539.97 g/mol
Exact Mass539.11
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccc(OCc2ccccc2)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C31H22ClNO6/c32-22-10-13-25-21(15-22)16-26(39-25)29(34)27-28(33(31(36)30(27)35)17-24-7-4-14-37-24)20-8-11-23(12-9-20)38-18-19-5-2-1-3-6-19/h1-16,28,35H,17-18H2
InChIKeyWDGVCPZFCZMKCB-UHFFFAOYSA-N
XLogP7.04
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 4175163
3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3267394
3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 3265517
(2S)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1295249
(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033522
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[(3-ethoxyphenyl)methyl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108608577
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108600351
methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697333
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4257071
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 108702967) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccc(OCc2ccccc2)cc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is WDGVCPZFCZMKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClNO6/c32-22-10-13-25-21(15-22)16-26(39-25)29(34)27-28(33(31(36)30(27)35)17-24-7-4-14-37-24)20-8-11-23(12-9-20)38-18-19-5-2-1-3-6-19/h1-16,28,35H,17-18H2.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 539.97 g/mol, XLogP of 7.04, 8 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)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108702967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).