3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

C23H15N3O7 — CID 4669114

IUPAC3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C23H15N3O7/c1-12-10-18(24-33-12)25-20(13-6-8-15(9-7-13)26(30)31)19(22(28)23(25)29)21(27)17-11-14-4-2-3-5-16(14)32-17/h2-11,20,28H,1H3
InChIKeyVHVXGZDDADGJCI-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.42
Rot. Bonds5

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 4669114) has the molecular formula C23H15N3O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID4669114
Molecular FormulaC23H15N3O7
Molecular Weight445.39 g/mol
Exact Mass445.09
IUPAC Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C23H15N3O7/c1-12-10-18(24-33-12)25-20(13-6-8-15(9-7-13)26(30)31)19(22(28)23(25)29)21(27)17-11-14-4-2-3-5-16(14)32-17/h2-11,20,28H,1H3
InChIKeyVHVXGZDDADGJCI-UHFFFAOYSA-N
XLogP4.42
TPSA139.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7473784
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 40835948
(2R)-3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 6997674
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3311203
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18828724
(2S)-4-hydroxy-2-(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 7472801
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 3718935
3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18828679
(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-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108616714
3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 18828689
(2S)-2-[4-(dimethylamino)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 7695989

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 4669114) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is VHVXGZDDADGJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O7/c1-12-10-18(24-33-12)25-20(13-6-8-15(9-7-13)26(30)31)19(22(28)23(25)29)21(27)17-11-14-4-2-3-5-16(14)32-17/h2-11,20,28H,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 445.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4669114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).