(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C28H25Cl2NO4 — CID 108678970

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C28H25Cl2NO4/c1-16(2)15-35-22-12-7-19(8-13-22)26(32)24-25(18-5-9-20(29)10-6-18)31(28(34)27(24)33)21-11-4-17(3)23(30)14-21/h4-14,16,25,32H,15H2,1-3H3/b26-24+
InChIKeyWOWVCFLBAZHQCY-SHHOIMCASA-N
MW510.42 g/mol
LogP6.96
Rot. Bonds6

About (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108678970) has the molecular formula C28H25Cl2NO4 and a molecular weight of 510.42 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108678970
Molecular FormulaC28H25Cl2NO4
Molecular Weight510.42 g/mol
Exact Mass509.12
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C28H25Cl2NO4/c1-16(2)15-35-22-12-7-19(8-13-22)26(32)24-25(18-5-9-20(29)10-6-18)31(28(34)27(24)33)21-11-4-17(3)23(30)14-21/h4-14,16,25,32H,15H2,1-3H3/b26-24+
InChIKeyWOWVCFLBAZHQCY-SHHOIMCASA-N
XLogP6.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108674804
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108678764
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666032
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665537
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697898
(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 5292690
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593803
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593823
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41043353
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678798
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671935

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108678970) is (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is WOWVCFLBAZHQCY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25Cl2NO4/c1-16(2)15-35-22-12-7-19(8-13-22)26(32)24-25(18-5-9-20(29)10-6-18)31(28(34)27(24)33)21-11-4-17(3)23(30)14-21/h4-14,16,25,32H,15H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 510.42 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108678970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).