(2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C27H22N2O6 — CID 40996790

IUPAC(2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H22N2O6/c1-2-35-22-14-12-20(13-15-22)28-25(19-9-6-10-21(17-19)29(33)34)24(26(31)27(28)32)23(30)16-11-18-7-4-3-5-8-18/h3-17,25,31H,2H2,1H3/b16-11+/t25-/m1/s1
InChIKeyLKTSMSRCMUFBRC-XAJMEMKASA-N
MW470.48 g/mol
LogP5.18
Rot. Bonds8

About (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 40996790) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID40996790
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name(2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H22N2O6/c1-2-35-22-14-12-20(13-15-22)28-25(19-9-6-10-21(17-19)29(33)34)24(26(31)27(28)32)23(30)16-11-18-7-4-3-5-8-18/h3-17,25,31H,2H2,1H3/b16-11+/t25-/m1/s1
InChIKeyLKTSMSRCMUFBRC-XAJMEMKASA-N
XLogP5.18
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-ethoxyphenyl)-4-hydroxy-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4972723
(2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 40910045
ethyl 2-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188882
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one
CID 163208770
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696945
(2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1046701
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696852
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696856
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 40996790) is (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is LKTSMSRCMUFBRC-XAJMEMKASA-N. The full InChI is InChI=1S/C27H22N2O6/c1-2-35-22-14-12-20(13-15-22)28-25(19-9-6-10-21(17-19)29(33)34)24(26(31)27(28)32)23(30)16-11-18-7-4-3-5-8-18/h3-17,25,31H,2H2,1H3/b16-11+/t25-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
(2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 470.48 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40996790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).