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

C30H29Cl2NO6 — CID 108682812

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C30H29Cl2NO6/c1-5-14-39-20-9-7-8-19(15-20)33-25(18-12-10-17(6-2)11-13-18)23(27(35)30(33)36)26(34)21-16-22(31)29(38-4)24(32)28(21)37-3/h7-13,15-16,25,34H,5-6,14H2,1-4H3/b26-23+
InChIKeySQOKPVPEUHSVBN-WNAAXNPUSA-N
MW570.47 g/mol
LogP6.99
Rot. Bonds9

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108682812) has the molecular formula C30H29Cl2NO6 and a molecular weight of 570.47 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108682812
Molecular FormulaC30H29Cl2NO6
Molecular Weight570.47 g/mol
Exact Mass569.14
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C30H29Cl2NO6/c1-5-14-39-20-9-7-8-19(15-20)33-25(18-12-10-17(6-2)11-13-18)23(27(35)30(33)36)26(34)21-16-22(31)29(38-4)24(32)28(21)37-3/h7-13,15-16,25,34H,5-6,14H2,1-4H3/b26-23+
InChIKeySQOKPVPEUHSVBN-WNAAXNPUSA-N
XLogP6.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 56.99
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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682753
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688976
(4E)-1-(3-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675093
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682791
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682780
(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682817
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682814
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682746
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670745
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675125
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595462
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682775

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108682812) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccc(CC)cc2)c1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SQOKPVPEUHSVBN-WNAAXNPUSA-N. The full InChI is InChI=1S/C30H29Cl2NO6/c1-5-14-39-20-9-7-8-19(15-20)33-25(18-12-10-17(6-2)11-13-18)23(27(35)30(33)36)26(34)21-16-22(31)29(38-4)24(32)28(21)37-3/h7-13,15-16,25,34H,5-6,14H2,1-4H3/b26-23+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 570.47 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).