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

C24H16ClF2NO5 — CID 108604769

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(O)c1
InChIInChI=1S/C24H16ClF2NO5/c1-33-19-8-5-13(25)10-16(19)22(30)20-21(12-3-2-4-15(29)9-12)28(24(32)23(20)31)14-6-7-17(26)18(27)11-14/h2-11,21,29-30H,1H3/b22-20+
InChIKeyNNOJXBRCUHCJOV-LSDHQDQOSA-N
MW471.84 g/mol
LogP4.96
Rot. Bonds4

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108604769) has the molecular formula C24H16ClF2NO5 and a molecular weight of 471.84 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108604769
Molecular FormulaC24H16ClF2NO5
Molecular Weight471.84 g/mol
Exact Mass471.07
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccc(O)c1
InChIInChI=1S/C24H16ClF2NO5/c1-33-19-8-5-13(25)10-16(19)22(30)20-21(12-3-2-4-15(29)9-12)28(24(32)23(20)31)14-6-7-17(26)18(27)11-14/h2-11,21,29-30H,1H3/b22-20+
InChIKeyNNOJXBRCUHCJOV-LSDHQDQOSA-N
XLogP4.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 54.96
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)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647500
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604789
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605116
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604834
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604800
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638034
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666937
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108604769) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NNOJXBRCUHCJOV-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H16ClF2NO5/c1-33-19-8-5-13(25)10-16(19)22(30)20-21(12-3-2-4-15(29)9-12)28(24(32)23(20)31)14-6-7-17(26)18(27)11-14/h2-11,21,29-30H,1H3/b22-20+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.84 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).