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

C28H25Cl2NO6 — CID 108689884

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H25Cl2NO6/c1-35-18-10-8-16(9-11-18)12-13-31-24(19-6-4-5-7-22(19)36-2)23(26(33)28(31)34)25(32)17-14-20(29)27(37-3)21(30)15-17/h4-11,14-15,24,32H,12-13H2,1-3H3/b25-23+
InChIKeyDEQQRCORDLBURR-WJTDDFOZSA-N
MW542.42 g/mol
LogP5.68
Rot. Bonds8

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108689884) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
PubChem CID108689884
Molecular FormulaC28H25Cl2NO6
Molecular Weight542.42 g/mol
Exact Mass541.11
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H25Cl2NO6/c1-35-18-10-8-16(9-11-18)12-13-31-24(19-6-4-5-7-22(19)36-2)23(26(33)28(31)34)25(32)17-14-20(29)27(37-3)21(30)15-17/h4-11,14-15,24,32H,12-13H2,1-3H3/b25-23+
InChIKeyDEQQRCORDLBURR-WJTDDFOZSA-N
XLogP5.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 55.68
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-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689920
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 92945680
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403994
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677307
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689242
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579999
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614090
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614800
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614757
(4E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6003525
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1496419

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (CID 108689884) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is DEQQRCORDLBURR-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c1-35-18-10-8-16(9-11-18)12-13-31-24(19-6-4-5-7-22(19)36-2)23(26(33)28(31)34)25(32)17-14-20(29)27(37-3)21(30)15-17/h4-11,14-15,24,32H,12-13H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 542.42 g/mol, XLogP of 5.68, 8 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-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108689884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).