(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione

C23H18ClNO6 — CID 108654611

IUPAC(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccco2)cc1Cl
InChIInChI=1S/C23H18ClNO6/c1-29-17-12-18(30-2)15(24)11-14(17)21(26)19-20(16-9-6-10-31-16)25(23(28)22(19)27)13-7-4-3-5-8-13/h3-12,20,26H,1-2H3/b21-19-
InChIKeyPZCBUPGSFLMUMS-VZCXRCSSSA-N
MW439.85 g/mol
LogP4.58
Rot. Bonds5

About (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione

(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108654611) has the molecular formula C23H18ClNO6 and a molecular weight of 439.85 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108654611
Molecular FormulaC23H18ClNO6
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Name(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccco2)cc1Cl
InChIInChI=1S/C23H18ClNO6/c1-29-17-12-18(30-2)15(24)11-14(17)21(26)19-20(16-9-6-10-31-16)25(23(28)22(19)27)13-7-4-3-5-8-13/h3-12,20,26H,1-2H3/b21-19-
InChIKeyPZCBUPGSFLMUMS-VZCXRCSSSA-N
XLogP4.58
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.58
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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654176
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606967
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654728
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655741
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626167
(4Z)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654754
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654729
(4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653250
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione (CID 108654611) is (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccco2)cc1Cl.
What is the InChIKey of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is PZCBUPGSFLMUMS-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18ClNO6/c1-29-17-12-18(30-2)15(24)11-14(17)21(26)19-20(16-9-6-10-31-16)25(23(28)22(19)27)13-7-4-3-5-8-13/h3-12,20,26H,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 439.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108654611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).