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

C25H22ClNO6 — CID 108614483

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2cc(C)cc(Cl)c2OC)C(=O)C(=O)N1Cc1ccco1
InChIInChI=1S/C25H22ClNO6/c1-14-11-17(24(32-3)18(26)12-14)22(28)20-21(16-8-4-5-9-19(16)31-2)27(25(30)23(20)29)13-15-7-6-10-33-15/h4-12,21,28H,13H2,1-3H3/b22-20+
InChIKeyPXOCPSICRDUCIM-LSDHQDQOSA-N
MW467.91 g/mol
LogP4.88
Rot. Bonds6

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614483) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614483
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2cc(C)cc(Cl)c2OC)C(=O)C(=O)N1Cc1ccco1
InChIInChI=1S/C25H22ClNO6/c1-14-11-17(24(32-3)18(26)12-14)22(28)20-21(16-8-4-5-9-19(16)31-2)27(25(30)23(20)29)13-15-7-6-10-33-15/h4-12,21,28H,13H2,1-3H3/b22-20+
InChIKeyPXOCPSICRDUCIM-LSDHQDQOSA-N
XLogP4.88
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.88
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-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)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614480
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651456
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614414
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3798708
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639921
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645198
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108596882
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604126
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578519
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6171838

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614483) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2cc(C)cc(Cl)c2OC)C(=O)C(=O)N1Cc1ccco1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PXOCPSICRDUCIM-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H22ClNO6/c1-14-11-17(24(32-3)18(26)12-14)22(28)20-21(16-8-4-5-9-19(16)31-2)27(25(30)23(20)29)13-15-7-6-10-33-15/h4-12,21,28H,13H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 467.91 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).