4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one

C26H22N2O5 — CID 163208770

IUPAC4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(CC=Cc3ccccc3)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H22N2O5/c1-33-22-15-13-20(14-16-22)27-24(19-10-6-11-21(17-19)28(31)32)23(25(29)26(27)30)12-5-9-18-7-3-2-4-8-18/h2-11,13-17,24,29H,12H2,1H3
InChIKeyQWIUUPKPZMSMCJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.61
Rot. Bonds7

About 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one

4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one (PubChem CID 163208770) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one
PubChem CID163208770
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(CC=Cc3ccccc3)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H22N2O5/c1-33-22-15-13-20(14-16-22)27-24(19-10-6-11-21(17-19)28(31)32)23(25(29)26(27)30)12-5-9-18-7-3-2-4-8-18/h2-11,13-17,24,29H,12H2,1H3
InChIKeyQWIUUPKPZMSMCJ-UHFFFAOYSA-N
XLogP5.61
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one (CID 163208770) is 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(CC=Cc3ccccc3)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one?
The InChIKey is QWIUUPKPZMSMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-33-22-15-13-20(14-16-22)27-24(19-10-6-11-21(17-19)28(31)32)23(25(29)26(27)30)12-5-9-18-7-3-2-4-8-18/h2-11,13-17,24,29H,12H2,1H3.
What are the key properties of 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one?
4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one has a molecular weight of 442.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one is sourced from PubChem (CID 163208770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).