3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C24H26ClNO5 — CID 110581047

IUPAC3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Cl)C(=O)N(CCc3ccc(OCC)c(OCC)c3)C2=O)cc1
InChIInChI=1S/C24H26ClNO5/c1-4-29-18-10-8-17(9-11-18)21-22(25)24(28)26(23(21)27)14-13-16-7-12-19(30-5-2)20(15-16)31-6-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyKDAJRBKEOWNPBU-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.44
Rot. Bonds10

About 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione

3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110581047) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110581047
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Cl)C(=O)N(CCc3ccc(OCC)c(OCC)c3)C2=O)cc1
InChIInChI=1S/C24H26ClNO5/c1-4-29-18-10-8-17(9-11-18)21-22(25)24(28)26(23(21)27)14-13-16-7-12-19(30-5-2)20(15-16)31-6-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyKDAJRBKEOWNPBU-UHFFFAOYSA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583421
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581087
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581569
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135770958
3-chloro-4-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110583733
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592570
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110581047) is 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Cl)C(=O)N(CCc3ccc(OCC)c(OCC)c3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KDAJRBKEOWNPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-4-29-18-10-8-17(9-11-18)21-22(25)24(28)26(23(21)27)14-13-16-7-12-19(30-5-2)20(15-16)31-6-3/h7-12,15H,4-6,13-14H2,1-3H3.
What are the key properties of 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 443.93 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110581047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).