(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H21Cl2NO6 — CID 108608522

IUPAC(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C2c2ccco2)c1
InChIInChI=1S/C25H21Cl2NO6/c1-3-33-16-7-4-6-14(10-16)13-28-21(19-8-5-9-34-19)20(23(30)25(28)31)22(29)17-11-15(26)12-18(27)24(17)32-2/h4-12,21,29H,3,13H2,1-2H3/b22-20-
InChIKeyPAGURMFQCGGABC-XDOYNYLZSA-N
MW502.35 g/mol
LogP5.62
Rot. Bonds7

About (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608522) has the molecular formula C25H21Cl2NO6 and a molecular weight of 502.35 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108608522
Molecular FormulaC25H21Cl2NO6
Molecular Weight502.35 g/mol
Exact Mass501.07
IUPAC Name(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C2c2ccco2)c1
InChIInChI=1S/C25H21Cl2NO6/c1-3-33-16-7-4-6-14(10-16)13-28-21(19-8-5-9-34-19)20(23(30)25(28)31)22(29)17-11-15(26)12-18(27)24(17)32-2/h4-12,21,29H,3,13H2,1-2H3/b22-20-
InChIKeyPAGURMFQCGGABC-XDOYNYLZSA-N
XLogP5.62
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.62
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)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657203
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608340
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4Z)-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108608505
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608538
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608582
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689503
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689264
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608381
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649348
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1082476
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608334

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608522) is (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PAGURMFQCGGABC-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H21Cl2NO6/c1-3-33-16-7-4-6-14(10-16)13-28-21(19-8-5-9-34-19)20(23(30)25(28)31)22(29)17-11-15(26)12-18(27)24(17)32-2/h4-12,21,29H,3,13H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.35 g/mol, XLogP of 5.62, 7 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-methoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).