(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C22H17Cl2NO5S — CID 108662311

IUPAC(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1sccc1C
InChIInChI=1S/C22H17Cl2NO5S/c1-11-5-7-31-21(11)17-16(18(26)14-8-12(23)9-15(24)20(14)29-2)19(27)22(28)25(17)10-13-4-3-6-30-13/h3-9,17,26H,10H2,1-2H3/b18-16+
InChIKeyGMSOELNIWGKOIZ-FBMGVBCBSA-N
MW478.35 g/mol
LogP5.59
Rot. Bonds5

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662311) has the molecular formula C22H17Cl2NO5S and a molecular weight of 478.35 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662311
Molecular FormulaC22H17Cl2NO5S
Molecular Weight478.35 g/mol
Exact Mass477.02
IUPAC Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1sccc1C
InChIInChI=1S/C22H17Cl2NO5S/c1-11-5-7-31-21(11)17-16(18(26)14-8-12(23)9-15(24)20(14)29-2)19(27)22(28)25(17)10-13-4-3-6-30-13/h3-9,17,26H,10H2,1-2H3/b18-16+
InChIKeyGMSOELNIWGKOIZ-FBMGVBCBSA-N
XLogP5.59
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.59
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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649348
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662309
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651456
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662354
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639921
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614483
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597464
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642781
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108662461
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610523
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661362
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650353

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662311) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1sccc1C.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GMSOELNIWGKOIZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H17Cl2NO5S/c1-11-5-7-31-21(11)17-16(18(26)14-8-12(23)9-15(24)20(14)29-2)19(27)22(28)25(17)10-13-4-3-6-30-13/h3-9,17,26H,10H2,1-2H3/b18-16+.
What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 478.35 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).