(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione

C24H18N2O7 — CID 41078689

IUPAC(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O
InChIInChI=1S/C24H18N2O7/c1-33-19-13-15(9-12-18(19)27)21-20(22(28)14-7-10-17(11-8-14)26(31)32)23(29)24(30)25(21)16-5-3-2-4-6-16/h2-13,21,27-28H,1H3/t21-/m1/s1
InChIKeyBFDIHBPPVCXQBU-OAQYLSRUSA-N
MW446.42 g/mol
LogP3.94
Rot. Bonds5

About (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione

(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 41078689) has the molecular formula C24H18N2O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID41078689
Molecular FormulaC24H18N2O7
Molecular Weight446.42 g/mol
Exact Mass446.11
IUPAC Name(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O
InChIInChI=1S/C24H18N2O7/c1-33-19-13-15(9-12-18(19)27)21-20(22(28)14-7-10-17(11-8-14)26(31)32)23(29)24(30)25(21)16-5-3-2-4-6-16/h2-13,21,27-28H,1H3/t21-/m1/s1
InChIKeyBFDIHBPPVCXQBU-OAQYLSRUSA-N
XLogP3.94
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
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

(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2878507
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108688499
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647450
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 1119647
(4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108688586
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579397

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 41078689) is (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O.
What is the InChIKey of (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is BFDIHBPPVCXQBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H18N2O7/c1-33-19-13-15(9-12-18(19)27)21-20(22(28)14-7-10-17(11-8-14)26(31)32)23(29)24(30)25(21)16-5-3-2-4-6-16/h2-13,21,27-28H,1H3/t21-/m1/s1.
What are the key properties of (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 446.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 41078689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).