(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C24H17ClN2O7 — CID 108688674

IUPAC(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C24H17ClN2O7/c1-34-19-10-5-13(12-18(19)28)21-20(22(29)14-3-2-4-17(11-14)27(32)33)23(30)24(31)26(21)16-8-6-15(25)7-9-16/h2-12,21,28-29H,1H3/b22-20-
InChIKeyZQYACKQRNSXCRI-XDOYNYLZSA-N
MW480.86 g/mol
LogP4.59
Rot. Bonds5

About (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108688674) has the molecular formula C24H17ClN2O7 and a molecular weight of 480.86 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108688674
Molecular FormulaC24H17ClN2O7
Molecular Weight480.86 g/mol
Exact Mass480.07
IUPAC Name(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C24H17ClN2O7/c1-34-19-10-5-13(12-18(19)28)21-20(22(29)14-3-2-4-17(11-14)27(32)33)23(30)24(31)26(21)16-8-6-15(25)7-9-16/h2-12,21,28-29H,1H3/b22-20-
InChIKeyZQYACKQRNSXCRI-XDOYNYLZSA-N
XLogP4.59
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 54.59
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)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108704219
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668966
(4E)-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108688586
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108688499
(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688768
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108664063
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2878507
(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1372232
(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108688665
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108700518
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108688509
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108688674) is (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1O.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZQYACKQRNSXCRI-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H17ClN2O7/c1-34-19-10-5-13(12-18(19)28)21-20(22(29)14-3-2-4-17(11-14)27(32)33)23(30)24(31)26(21)16-8-6-15(25)7-9-16/h2-12,21,28-29H,1H3/b22-20-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 480.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108688674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).