(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C25H22ClNO7 — CID 108612383

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H22ClNO7/c1-31-15-8-6-14(7-9-15)22-21(24(29)25(30)27(22)13-16-5-4-10-34-16)23(28)17-11-20(33-3)18(26)12-19(17)32-2/h4-12,22,28H,13H2,1-3H3/b23-21+
InChIKeyHDSCKNSRFVQGOT-XTQSDGFTSA-N
MW483.90 g/mol
LogP4.58
Rot. Bonds7

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612383) has the molecular formula C25H22ClNO7 and a molecular weight of 483.90 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108612383
Molecular FormulaC25H22ClNO7
Molecular Weight483.90 g/mol
Exact Mass483.11
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H22ClNO7/c1-31-15-8-6-14(7-9-15)22-21(24(29)25(30)27(22)13-16-5-4-10-34-16)23(28)17-11-20(33-3)18(26)12-19(17)32-2/h4-12,22,28H,13H2,1-3H3/b23-21+
InChIKeyHDSCKNSRFVQGOT-XTQSDGFTSA-N
XLogP4.58
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 54.58
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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642730
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655994
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659880
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612400
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595246
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634245
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639855
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627211
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639859
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617019
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612383) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HDSCKNSRFVQGOT-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22ClNO7/c1-31-15-8-6-14(7-9-15)22-21(24(29)25(30)27(22)13-16-5-4-10-34-16)23(28)17-11-20(33-3)18(26)12-19(17)32-2/h4-12,22,28H,13H2,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.90 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).