(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione

C24H23Cl2NO4 — CID 108600444

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-31-19-12-11-16(26)13-18(19)22(28)20-21(14-7-9-15(25)10-8-14)27(24(30)23(20)29)17-5-3-2-4-6-17/h7-13,17,21,28H,2-6H2,1H3/b22-20+
InChIKeySJXBRZUXWZWMJO-LSDHQDQOSA-N
MW460.36 g/mol
LogP5.76
Rot. Bonds4

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione (PubChem CID 108600444) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
PubChem CID108600444
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-31-19-12-11-16(26)13-18(19)22(28)20-21(14-7-9-15(25)10-8-14)27(24(30)23(20)29)17-5-3-2-4-6-17/h7-13,17,21,28H,2-6H2,1H3/b22-20+
InChIKeySJXBRZUXWZWMJO-LSDHQDQOSA-N
XLogP5.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.76
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)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618059
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108616003
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648823
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600477
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612457
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643036
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634562
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612455
(4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641731
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600501
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644105
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione (CID 108600444) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione?
The InChIKey is SJXBRZUXWZWMJO-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-31-19-12-11-16(26)13-18(19)22(28)20-21(14-7-9-15(25)10-8-14)27(24(30)23(20)29)17-5-3-2-4-6-17/h7-13,17,21,28H,2-6H2,1H3/b22-20+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione has a molecular weight of 460.36 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione is sourced from PubChem (CID 108600444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).