4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C25H22ClNO6 — CID 4633515

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC
InChIInChI=1S/C25H22ClNO6/c1-3-32-19-11-8-16(13-20(19)31-2)22-21(23(28)15-6-9-17(26)10-7-15)24(29)25(30)27(22)14-18-5-4-12-33-18/h4-13,22,28H,3,14H2,1-2H3
InChIKeyRCGJJEYOMQHJCB-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.96
Rot. Bonds7

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4633515) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4633515
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC
InChIInChI=1S/C25H22ClNO6/c1-3-32-19-11-8-16(13-20(19)31-2)22-21(23(28)15-6-9-17(26)10-7-15)24(29)25(30)27(22)14-18-5-4-12-33-18/h4-13,22,28H,3,14H2,1-2H3
InChIKeyRCGJJEYOMQHJCB-UHFFFAOYSA-N
XLogP4.96
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.96
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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 41066838
5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3861306
5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5187906
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170725
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 45125268
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7829242
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641243
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292741
5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3800874
(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168917
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 4633515) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RCGJJEYOMQHJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6/c1-3-32-19-11-8-16(13-20(19)31-2)22-21(23(28)15-6-9-17(26)10-7-15)24(29)25(30)27(22)14-18-5-4-12-33-18/h4-13,22,28H,3,14H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 467.91 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4633515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).