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

C29H27Cl2NO7 — CID 108688976

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(OC)cc2)c1
InChIInChI=1S/C29H27Cl2NO7/c1-5-13-39-19-8-6-7-16(14-19)24-22(25(33)20-15-21(30)28(38-4)23(31)27(20)37-3)26(34)29(35)32(24)17-9-11-18(36-2)12-10-17/h6-12,14-15,24,33H,5,13H2,1-4H3/b25-22+
InChIKeyMHLAVJQMLZUSCM-YYDJUVGSSA-N
MW572.44 g/mol
LogP6.43
Rot. Bonds9

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108688976) has the molecular formula C29H27Cl2NO7 and a molecular weight of 572.44 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108688976
Molecular FormulaC29H27Cl2NO7
Molecular Weight572.44 g/mol
Exact Mass571.12
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(OC)cc2)c1
InChIInChI=1S/C29H27Cl2NO7/c1-5-13-39-19-8-6-7-16(14-19)24-22(25(33)20-15-21(30)28(38-4)23(31)27(20)37-3)26(34)29(35)32(24)17-9-11-18(36-2)12-10-17/h6-12,14-15,24,33H,5,13H2,1-4H3/b25-22+
InChIKeyMHLAVJQMLZUSCM-YYDJUVGSSA-N
XLogP6.43
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.44
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638573
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682812
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675615
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666929
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714408
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675789
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666178
ethyl 3-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699376
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595462
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584207
(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664852
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613233

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108688976) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(OC)cc2)c1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MHLAVJQMLZUSCM-YYDJUVGSSA-N. The full InChI is InChI=1S/C29H27Cl2NO7/c1-5-13-39-19-8-6-7-16(14-19)24-22(25(33)20-15-21(30)28(38-4)23(31)27(20)37-3)26(34)29(35)32(24)17-9-11-18(36-2)12-10-17/h6-12,14-15,24,33H,5,13H2,1-4H3/b25-22+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 572.44 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108688976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).