(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C22H21Cl2NO3S — CID 108662682

IUPAC(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H21Cl2NO3S/c1-12-9-10-29-21(12)18-17(19(26)13-7-8-15(23)16(24)11-13)20(27)22(28)25(18)14-5-3-2-4-6-14/h7-11,14,18,26H,2-6H2,1H3/b19-17-
InChIKeyYTOJJBLPDNORMJ-ZPHPHTNESA-N
MW450.39 g/mol
LogP6.12
Rot. Bonds3

About (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662682) has the molecular formula C22H21Cl2NO3S and a molecular weight of 450.39 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662682
Molecular FormulaC22H21Cl2NO3S
Molecular Weight450.39 g/mol
Exact Mass449.06
IUPAC Name(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H21Cl2NO3S/c1-12-9-10-29-21(12)18-17(19(26)13-7-8-15(23)16(24)11-13)20(27)22(28)25(18)14-5-3-2-4-6-14/h7-11,14,18,26H,2-6H2,1H3/b19-17-
InChIKeyYTOJJBLPDNORMJ-ZPHPHTNESA-N
XLogP6.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.12
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

(4Z)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663251
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663281
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662684
(4Z)-1-cyclopentyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663313
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662650
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662644
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610549
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610723
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687035

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662682) is (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1C1CCCCC1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is YTOJJBLPDNORMJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H21Cl2NO3S/c1-12-9-10-29-21(12)18-17(19(26)13-7-8-15(23)16(24)11-13)20(27)22(28)25(18)14-5-3-2-4-6-14/h7-11,14,18,26H,2-6H2,1H3/b19-17-.
What are the key properties of (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 450.39 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).