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

C22H13Cl2F2NO5 — CID 108655739

IUPAC(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(F)ccc2F)C1c1ccco1
InChIInChI=1S/C22H13Cl2F2NO5/c1-31-21-12(7-10(23)8-13(21)24)19(28)17-18(16-3-2-6-32-16)27(22(30)20(17)29)15-9-11(25)4-5-14(15)26/h2-9,18,28H,1H3/b19-17-
InChIKeyIVTYXBSDZNKURI-ZPHPHTNESA-N
MW480.25 g/mol
LogP5.50
Rot. Bonds4

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

(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108655739) has the molecular formula C22H13Cl2F2NO5 and a molecular weight of 480.25 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108655739
Molecular FormulaC22H13Cl2F2NO5
Molecular Weight480.25 g/mol
Exact Mass479.01
IUPAC Name(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(F)ccc2F)C1c1ccco1
InChIInChI=1S/C22H13Cl2F2NO5/c1-31-21-12(7-10(23)8-13(21)24)19(28)17-18(16-3-2-6-32-16)27(22(30)20(17)29)15-9-11(25)4-5-14(15)26/h2-9,18,28H,1H3/b19-17-
InChIKeyIVTYXBSDZNKURI-ZPHPHTNESA-N
XLogP5.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.25
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653391
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639713
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655741
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659711
(4Z)-1-(2,5-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655772
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4Z)-1-(2,5-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108655728
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653304
(4Z)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654754
(4Z)-1-(2,5-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655761
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655664
(4Z)-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654088

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108655739) is (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(F)ccc2F)C1c1ccco1.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IVTYXBSDZNKURI-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H13Cl2F2NO5/c1-31-21-12(7-10(23)8-13(21)24)19(28)17-18(16-3-2-6-32-16)27(22(30)20(17)29)15-9-11(25)4-5-14(15)26/h2-9,18,28H,1H3/b19-17-.
What are the key properties of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 480.25 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108655739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).