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

C22H14ClF2NO5 — CID 108655664

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccco2)cc1Cl
InChIInChI=1S/C22H14ClF2NO5/c1-30-16-7-4-11(9-13(16)23)20(27)18-19(17-3-2-8-31-17)26(22(29)21(18)28)15-6-5-12(24)10-14(15)25/h2-10,19,27H,1H3/b20-18-
InChIKeyRFGSGEYMVPYOSV-ZZEZOPTASA-N
MW445.81 g/mol
LogP4.85
Rot. Bonds4

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

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108655664) has the molecular formula C22H14ClF2NO5 and a molecular weight of 445.81 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108655664
Molecular FormulaC22H14ClF2NO5
Molecular Weight445.81 g/mol
Exact Mass445.05
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccco2)cc1Cl
InChIInChI=1S/C22H14ClF2NO5/c1-30-16-7-4-11(9-13(16)23)20(27)18-19(17-3-2-8-31-17)26(22(29)21(18)28)15-6-5-12(24)10-14(15)25/h2-10,19,27H,1H3/b20-18-
InChIKeyRFGSGEYMVPYOSV-ZZEZOPTASA-N
XLogP4.85
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 54.85
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)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655658
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653751
(4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655702
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655741
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685542
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655376
(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-(2,5-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655739
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659638

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108655664) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccco2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is RFGSGEYMVPYOSV-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H14ClF2NO5/c1-30-16-7-4-11(9-13(16)23)20(27)18-19(17-3-2-8-31-17)26(22(29)21(18)28)15-6-5-12(24)10-14(15)25/h2-10,19,27H,1H3/b20-18-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 445.81 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108655664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).