(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C24H16Cl2F3NO6 — CID 108685889

IUPAC(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C24H16Cl2F3NO6/c1-11-3-8-17(35-11)19-18(20(31)12-9-15(25)22(34-2)16(26)10-12)21(32)23(33)30(19)13-4-6-14(7-5-13)36-24(27,28)29/h3-10,19,31H,1-2H3/b20-18-
InChIKeyLGGHXIFUUVUUQY-ZZEZOPTASA-N
MW542.29 g/mol
LogP6.43
Rot. Bonds5

About (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685889) has the molecular formula C24H16Cl2F3NO6 and a molecular weight of 542.29 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108685889
Molecular FormulaC24H16Cl2F3NO6
Molecular Weight542.29 g/mol
Exact Mass541.03
IUPAC Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C24H16Cl2F3NO6/c1-11-3-8-17(35-11)19-18(20(31)12-9-15(25)22(34-2)16(26)10-12)21(32)23(33)30(19)13-4-6-14(7-5-13)36-24(27,28)29/h3-10,19,31H,1-2H3/b20-18-
InChIKeyLGGHXIFUUVUUQY-ZZEZOPTASA-N
XLogP6.43
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.29
LogP ≤ 56.43
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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658504
(4Z)-1-(4-bromophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108686237
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685887
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685895
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658531
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658966
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108659114
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609364
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685886
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685928
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685779
4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108686151

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108685889) is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccc(C)o2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is LGGHXIFUUVUUQY-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H16Cl2F3NO6/c1-11-3-8-17(35-11)19-18(20(31)12-9-15(25)22(34-2)16(26)10-12)21(32)23(33)30(19)13-4-6-14(7-5-13)36-24(27,28)29/h3-10,19,31H,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 542.29 g/mol, XLogP of 6.43, 5 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-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).