3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

C27H21NO4 — CID 108638614

IUPAC3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2)cc1C
InChIInChI=1S/C27H21NO4/c1-16-12-13-20(14-17(16)2)28-24(18-8-4-3-5-9-18)23(26(30)27(28)31)25(29)22-15-19-10-6-7-11-21(19)32-22/h3-15,24,30H,1-2H3
InChIKeySPTMPXGXWBTPAH-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.83
Rot. Bonds4

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

3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 108638614) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID108638614
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2)cc1C
InChIInChI=1S/C27H21NO4/c1-16-12-13-20(14-17(16)2)28-24(18-8-4-3-5-9-18)23(26(30)27(28)31)25(29)22-15-19-10-6-7-11-21(19)32-22/h3-15,24,30H,1-2H3
InChIKeySPTMPXGXWBTPAH-UHFFFAOYSA-N
XLogP5.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688321
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1,2-bis(3-methylphenyl)-2H-pyrrol-5-one
CID 108618701
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108616714
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108598620
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605018
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108658854
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1244515
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108602779
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625961
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108616366
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108631931
4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108583011

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 108638614) is 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2)cc1C.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is SPTMPXGXWBTPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-16-12-13-20(14-17(16)2)28-24(18-8-4-3-5-9-18)23(26(30)27(28)31)25(29)22-15-19-10-6-7-11-21(19)32-22/h3-15,24,30H,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 423.47 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 108638614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).