(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione

C25H20N2O7 — CID 98512294

IUPAC(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C25H20N2O7/c1-33-18-12-13-19(20(14-18)34-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)26(22)16-8-10-17(11-9-16)27(31)32/h3-14,22,28H,1-2H3/b23-21+/t22-/m1/s1
InChIKeyRCFNIHZKGVUJHH-HOGKFDNTSA-N
MW460.44 g/mol
LogP4.24
Rot. Bonds6

About (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98512294) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98512294
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C25H20N2O7/c1-33-18-12-13-19(20(14-18)34-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)26(22)16-8-10-17(11-9-16)27(31)32/h3-14,22,28H,1-2H3/b23-21+/t22-/m1/s1
InChIKeyRCFNIHZKGVUJHH-HOGKFDNTSA-N
XLogP4.24
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
(4E,5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98329719
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98329717
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579397
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
N-[4-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 41036404
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 41032632
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677139
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578622

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98512294) is (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is RCFNIHZKGVUJHH-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-33-18-12-13-19(20(14-18)34-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)26(22)16-8-10-17(11-9-16)27(31)32/h3-14,22,28H,1-2H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 460.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98512294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).