4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

C26H16N2O5 — CID 108583011

IUPAC4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H16N2O5/c27-14-15-5-9-18(10-6-15)28-23(16-7-11-19(29)12-8-16)22(25(31)26(28)32)24(30)21-13-17-3-1-2-4-20(17)33-21/h1-13,23,29,31H
InChIKeyXCDXXQNQOMOPEI-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.79
Rot. Bonds4

About 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108583011) has the molecular formula C26H16N2O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
PubChem CID108583011
Molecular FormulaC26H16N2O5
Molecular Weight436.42 g/mol
Exact Mass436.11
IUPAC Name4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H16N2O5/c27-14-15-5-9-18(10-6-15)28-23(16-7-11-19(29)12-8-16)22(25(31)26(28)32)24(30)21-13-17-3-1-2-4-20(17)33-21/h1-13,23,29,31H
InChIKeyXCDXXQNQOMOPEI-UHFFFAOYSA-N
XLogP4.79
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108616714
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108616366
3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638614
4-[3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108655536
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682244
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720361
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1,2-bis(3-methylphenyl)-2H-pyrrol-5-one
CID 108618701
3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697204
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108599998
3-(1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674787
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
CID 108671611

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108583011) is 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is XCDXXQNQOMOPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O5/c27-14-15-5-9-18(10-6-15)28-23(16-7-11-19(29)12-8-16)22(25(31)26(28)32)24(30)21-13-17-3-1-2-4-20(17)33-21/h1-13,23,29,31H.
What are the key properties of 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 436.42 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108583011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).