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

C24H25Cl2NO6 — CID 108617995

IUPAC(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C24H25Cl2NO6/c1-13(2)33-10-4-9-27-20(14-5-7-16(28)8-6-14)19(22(30)24(27)31)21(29)17-11-15(25)12-18(26)23(17)32-3/h5-8,11-13,20,28-29H,4,9-10H2,1-3H3/b21-19+
InChIKeyYYSLHJURFZWRJS-XUTLUUPISA-N
MW494.37 g/mol
LogP4.94
Rot. Bonds8

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108617995) has the molecular formula C24H25Cl2NO6 and a molecular weight of 494.37 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108617995
Molecular FormulaC24H25Cl2NO6
Molecular Weight494.37 g/mol
Exact Mass493.11
IUPAC Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C24H25Cl2NO6/c1-13(2)33-10-4-9-27-20(14-5-7-16(28)8-6-14)19(22(30)24(27)31)21(29)17-11-15(25)12-18(26)23(17)32-3/h5-8,11-13,20,28-29H,4,9-10H2,1-3H3/b21-19+
InChIKeyYYSLHJURFZWRJS-XUTLUUPISA-N
XLogP4.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.94
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-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618051
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616331
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618027
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704897
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649094
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632164
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108601741
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649513
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621182
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640748
(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620751
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640769

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108617995) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccc(O)cc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is YYSLHJURFZWRJS-XUTLUUPISA-N. The full InChI is InChI=1S/C24H25Cl2NO6/c1-13(2)33-10-4-9-27-20(14-5-7-16(28)8-6-14)19(22(30)24(27)31)21(29)17-11-15(25)12-18(26)23(17)32-3/h5-8,11-13,20,28-29H,4,9-10H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 494.37 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).