(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C23H20ClNO5S — CID 108662309

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2sccc2C)ccc1Cl
InChIInChI=1S/C23H20ClNO5S/c1-3-29-17-11-14(6-7-16(17)24)20(26)18-19(22-13(2)8-10-31-22)25(23(28)21(18)27)12-15-5-4-9-30-15/h4-11,19,26H,3,12H2,1-2H3/b20-18-
InChIKeyBPMMBJDICUIWQA-ZZEZOPTASA-N
MW457.94 g/mol
LogP5.32
Rot. Bonds6

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662309) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662309
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2sccc2C)ccc1Cl
InChIInChI=1S/C23H20ClNO5S/c1-3-29-17-11-14(6-7-16(17)24)20(26)18-19(22-13(2)8-10-31-22)25(23(28)21(18)27)12-15-5-4-9-30-15/h4-11,19,26H,3,12H2,1-2H3/b20-18-
InChIKeyBPMMBJDICUIWQA-ZZEZOPTASA-N
XLogP5.32
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662354
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662342
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662311
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639909
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639859
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595258
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614414
(5R)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 27303441
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621789
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 41066838
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641243
(4E)-5-(3-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6120969

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662309) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2sccc2C)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is BPMMBJDICUIWQA-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H20ClNO5S/c1-3-29-17-11-14(6-7-16(17)24)20(26)18-19(22-13(2)8-10-31-22)25(23(28)21(18)27)12-15-5-4-9-30-15/h4-11,19,26H,3,12H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 457.94 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).