(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C24H15Cl2F2NO5 — CID 108604789

IUPAC(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(O)c1
InChIInChI=1S/C24H15Cl2F2NO5/c1-34-23-15(8-12(25)9-16(23)26)21(31)19-20(11-3-2-4-14(30)7-11)29(24(33)22(19)32)13-5-6-17(27)18(28)10-13/h2-10,20,30-31H,1H3/b21-19+
InChIKeyYVBISPTXGCSATM-XUTLUUPISA-N
MW506.29 g/mol
LogP5.61
Rot. Bonds4

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108604789) has the molecular formula C24H15Cl2F2NO5 and a molecular weight of 506.29 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108604789
Molecular FormulaC24H15Cl2F2NO5
Molecular Weight506.29 g/mol
Exact Mass505.03
IUPAC Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(O)c1
InChIInChI=1S/C24H15Cl2F2NO5/c1-34-23-15(8-12(25)9-16(23)26)21(31)19-20(11-3-2-4-14(30)7-11)29(24(33)22(19)32)13-5-6-17(27)18(28)10-13/h2-10,20,30-31H,1H3/b21-19+
InChIKeyYVBISPTXGCSATM-XUTLUUPISA-N
XLogP5.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 55.61
H-Bond Donors ≤ 52
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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604800
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681710
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604769
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647259
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638938
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605061
(4E)-1-(3-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605196
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681769
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669991
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616527
(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641179

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108604789) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YVBISPTXGCSATM-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15Cl2F2NO5/c1-34-23-15(8-12(25)9-16(23)26)21(31)19-20(11-3-2-4-14(30)7-11)29(24(33)22(19)32)13-5-6-17(27)18(28)10-13/h2-10,20,30-31H,1H3/b21-19+.
What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.29 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).