1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione

C23H25NO6 — CID 110581569

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(CCN2C(=O)C(O)=C(c3ccccc3OC)C2=O)cc1OCC
InChIInChI=1S/C23H25NO6/c1-4-29-18-11-10-15(14-19(18)30-5-2)12-13-24-22(26)20(21(25)23(24)27)16-8-6-7-9-17(16)28-3/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyRVENTLVMIHZNIO-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.37
Rot. Bonds9

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110581569) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110581569
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(CCN2C(=O)C(O)=C(c3ccccc3OC)C2=O)cc1OCC
InChIInChI=1S/C23H25NO6/c1-4-29-18-11-10-15(14-19(18)30-5-2)12-13-24-22(26)20(21(25)23(24)27)16-8-6-7-9-17(16)28-3/h6-11,14,25H,4-5,12-13H2,1-3H3
InChIKeyRVENTLVMIHZNIO-UHFFFAOYSA-N
XLogP3.37
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583421
3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
CID 110581702
3-hydroxy-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110581570
3-(2-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597344
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584311
3-hydroxy-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110581599
3-chloro-1-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581047
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110581436
(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375651
2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]isoindole-1,3-dione
CID 68612974
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110581569) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(CCN2C(=O)C(O)=C(c3ccccc3OC)C2=O)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RVENTLVMIHZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-29-18-11-10-15(14-19(18)30-5-2)12-13-24-22(26)20(21(25)23(24)27)16-8-6-7-9-17(16)28-3/h6-11,14,25H,4-5,12-13H2,1-3H3.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 411.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110581569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).