4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C27H22N2O5 — CID 4697588

IUPAC4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22N2O5/c30-23(16-11-19-7-3-1-4-8-19)24-25(21-12-14-22(15-13-21)29(33)34)28(27(32)26(24)31)18-17-20-9-5-2-6-10-20/h1-16,25,31H,17-18H2
InChIKeyMUEHCAOWECEKMP-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.82
Rot. Bonds8

About 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697588) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697588
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22N2O5/c30-23(16-11-19-7-3-1-4-8-19)24-25(21-12-14-22(15-13-21)29(33)34)28(27(32)26(24)31)18-17-20-9-5-2-6-10-20/h1-16,25,31H,17-18H2
InChIKeyMUEHCAOWECEKMP-UHFFFAOYSA-N
XLogP4.82
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-1-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112565
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878373
1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190283
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430649
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3311203
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697610
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697628
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697588) is 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is MUEHCAOWECEKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-23(16-11-19-7-3-1-4-8-19)24-25(21-12-14-22(15-13-21)29(33)34)28(27(32)26(24)31)18-17-20-9-5-2-6-10-20/h1-16,25,31H,17-18H2.
What are the key properties of 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 454.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).