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

C23H24ClNO6 — CID 108614879

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)cc2OC)C1c1ccccc1OC
InChIInChI=1S/C23H24ClNO6/c1-5-10-25-20(13-8-6-7-9-16(13)29-2)19(22(27)23(25)28)21(26)14-11-15(24)18(31-4)12-17(14)30-3/h6-9,11-12,20,26H,5,10H2,1-4H3/b21-19+
InChIKeyAYSFAVLEZURRQS-XUTLUUPISA-N
MW445.90 g/mol
LogP4.20
Rot. Bonds7

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108614879) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108614879
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)cc2OC)C1c1ccccc1OC
InChIInChI=1S/C23H24ClNO6/c1-5-10-25-20(13-8-6-7-9-16(13)29-2)19(22(27)23(25)28)21(26)14-11-15(24)18(31-4)12-17(14)30-3/h6-9,11-12,20,26H,5,10H2,1-4H3/b21-19+
InChIKeyAYSFAVLEZURRQS-XUTLUUPISA-N
XLogP4.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.20
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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108645882
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650269
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614868
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(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]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578521
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614800
(4E)-1-butyl-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614787
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636727
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614955
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652244
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 108640263

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108614879) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)cc2OC)C1c1ccccc1OC.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is AYSFAVLEZURRQS-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-5-10-25-20(13-8-6-7-9-16(13)29-2)19(22(27)23(25)28)21(26)14-11-15(24)18(31-4)12-17(14)30-3/h6-9,11-12,20,26H,5,10H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 445.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108614879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).