(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H21Cl2NO6 — CID 108653885

IUPAC(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccco2)cc1
InChIInChI=1S/C25H21Cl2NO6/c1-4-13-7-9-14(10-8-13)28-20(17-6-5-11-34-17)18(22(30)25(28)31)21(29)15-12-16(26)24(33-3)19(27)23(15)32-2/h5-12,20,29H,4H2,1-3H3/b21-18-
InChIKeyJYULSGQDELSIEY-UZYVYHOESA-N
MW502.35 g/mol
LogP5.79
Rot. Bonds6

About (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108653885) has the molecular formula C25H21Cl2NO6 and a molecular weight of 502.35 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108653885
Molecular FormulaC25H21Cl2NO6
Molecular Weight502.35 g/mol
Exact Mass501.07
IUPAC Name(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccco2)cc1
InChIInChI=1S/C25H21Cl2NO6/c1-4-13-7-9-14(10-8-13)28-20(17-6-5-11-34-17)18(22(30)25(28)31)21(29)15-12-16(26)24(33-3)19(27)23(15)32-2/h5-12,20,29H,4H2,1-3H3/b21-18-
InChIKeyJYULSGQDELSIEY-UZYVYHOESA-N
XLogP5.79
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.79
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

(4Z)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654754
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625702
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4Z)-1-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606942
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654611
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653391
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654729
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682812
(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654786
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638573
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654176
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653304

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108653885) is (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccco2)cc1.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JYULSGQDELSIEY-UZYVYHOESA-N. The full InChI is InChI=1S/C25H21Cl2NO6/c1-4-13-7-9-14(10-8-13)28-20(17-6-5-11-34-17)18(22(30)25(28)31)21(29)15-12-16(26)24(33-3)19(27)23(15)32-2/h5-12,20,29H,4H2,1-3H3/b21-18-.
What are the key properties of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.35 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).