(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H18ClNO6S — CID 108587252

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2cccs2)ccc1Cl
InChIInChI=1S/C24H18ClNO6S/c1-2-30-17-10-13(5-7-15(17)25)22(27)20-21(19-4-3-9-33-19)26(24(29)23(20)28)14-6-8-16-18(11-14)32-12-31-16/h3-11,21,27H,2,12H2,1H3/b22-20-
InChIKeyCVHHXDSZYFLXBD-XDOYNYLZSA-N
MW483.93 g/mol
LogP5.16
Rot. Bonds5

About (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587252) has the molecular formula C24H18ClNO6S and a molecular weight of 483.93 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587252
Molecular FormulaC24H18ClNO6S
Molecular Weight483.93 g/mol
Exact Mass483.05
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2cccs2)ccc1Cl
InChIInChI=1S/C24H18ClNO6S/c1-2-30-17-10-13(5-7-15(17)25)22(27)20-21(19-4-3-9-33-19)26(24(29)23(20)28)14-6-8-16-18(11-14)32-12-31-16/h3-11,21,27H,2,12H2,1H3/b22-20-
InChIKeyCVHHXDSZYFLXBD-XDOYNYLZSA-N
XLogP5.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653302
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587989
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587269
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720520
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587256
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587263
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621789
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623125

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587252) is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2cccs2)ccc1Cl.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is CVHHXDSZYFLXBD-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18ClNO6S/c1-2-30-17-10-13(5-7-15(17)25)22(27)20-21(19-4-3-9-33-19)26(24(29)23(20)28)14-6-8-16-18(11-14)32-12-31-16/h3-11,21,27H,2,12H2,1H3/b22-20-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 483.93 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).