3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione

C20H17Cl2NO5 — CID 110581702

IUPAC3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2=O)cc1OC
InChIInChI=1S/C20H17Cl2NO5/c1-27-15-6-3-11(9-16(15)28-2)7-8-23-19(25)17(18(24)20(23)26)13-5-4-12(21)10-14(13)22/h3-6,9-10,24H,7-8H2,1-2H3
InChIKeyJFUBOWJECMTGIN-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.89
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione

3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione (PubChem CID 110581702) has the molecular formula C20H17Cl2NO5 and a molecular weight of 422.26 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
PubChem CID110581702
Molecular FormulaC20H17Cl2NO5
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2=O)cc1OC
InChIInChI=1S/C20H17Cl2NO5/c1-27-15-6-3-11(9-16(15)28-2)7-8-23-19(25)17(18(24)20(23)26)13-5-4-12(21)10-14(13)22/h3-6,9-10,24H,7-8H2,1-2H3
InChIKeyJFUBOWJECMTGIN-UHFFFAOYSA-N
XLogP3.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584311
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581569
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110581436
3-chloro-1-[2-(4-chlorophenyl)ethyl]-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110583929
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
5-(2,4-dichlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 4898949
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177158980
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione (CID 110581702) is 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2=O)cc1OC.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione?
The InChIKey is JFUBOWJECMTGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO5/c1-27-15-6-3-11(9-16(15)28-2)7-8-23-19(25)17(18(24)20(23)26)13-5-4-12(21)10-14(13)22/h3-6,9-10,24H,7-8H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione has a molecular weight of 422.26 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110581702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).