(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione

C24H26ClNO6 — CID 108617835

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1ccc(O)cc1
InChIInChI=1S/C24H26ClNO6/c1-4-5-6-11-26-21(14-7-9-15(27)10-8-14)20(23(29)24(26)30)22(28)16-12-19(32-3)17(25)13-18(16)31-2/h7-10,12-13,21,27-28H,4-6,11H2,1-3H3/b22-20+
InChIKeyLAMYWIHCYUGQHU-LSDHQDQOSA-N
MW459.93 g/mol
LogP4.67
Rot. Bonds8

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108617835) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108617835
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1ccc(O)cc1
InChIInChI=1S/C24H26ClNO6/c1-4-5-6-11-26-21(14-7-9-15(27)10-8-14)20(23(29)24(26)30)22(28)16-12-19(32-3)17(25)13-18(16)31-2/h7-10,12-13,21,27-28H,4-6,11H2,1-3H3/b22-20+
InChIKeyLAMYWIHCYUGQHU-LSDHQDQOSA-N
XLogP4.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640618
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617518
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620169
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108613933
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617819
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612541
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108611655
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634720
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640263
(4E)-1-butyl-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,3-dione
CID 108665144
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612615

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108617835) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1ccc(O)cc1.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is LAMYWIHCYUGQHU-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-4-5-6-11-26-21(14-7-9-15(27)10-8-14)20(23(29)24(26)30)22(28)16-12-19(32-3)17(25)13-18(16)31-2/h7-10,12-13,21,27-28H,4-6,11H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 459.93 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108617835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).