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

C24H17Cl2NO5 — CID 108688768

IUPAC(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1O
InChIInChI=1S/C24H17Cl2NO5/c1-32-19-10-7-14(11-18(19)28)21-20(22(29)13-5-8-15(25)9-6-13)23(30)24(31)27(21)17-4-2-3-16(26)12-17/h2-12,21,28-29H,1H3/b22-20-
InChIKeyVMNBROZYUZRJOL-XDOYNYLZSA-N
MW470.31 g/mol
LogP5.33
Rot. Bonds4

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

(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108688768) has the molecular formula C24H17Cl2NO5 and a molecular weight of 470.31 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108688768
Molecular FormulaC24H17Cl2NO5
Molecular Weight470.31 g/mol
Exact Mass469.05
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1O
InChIInChI=1S/C24H17Cl2NO5/c1-32-19-10-7-14(11-18(19)28)21-20(22(29)13-5-8-15(25)9-6-13)23(30)24(31)27(21)17-4-2-3-16(26)12-17/h2-12,21,28-29H,1H3/b22-20-
InChIKeyVMNBROZYUZRJOL-XDOYNYLZSA-N
XLogP5.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688734
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677060
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582662
(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108688674
(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)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605122
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345822
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1046714
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108688768) is (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1O.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VMNBROZYUZRJOL-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H17Cl2NO5/c1-32-19-10-7-14(11-18(19)28)21-20(22(29)13-5-8-15(25)9-6-13)23(30)24(31)27(21)17-4-2-3-16(26)12-17/h2-12,21,28-29H,1H3/b22-20-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 470.31 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108688768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).