1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C24H24N2O5 — CID 110546310

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C24H24N2O5/c1-2-29-18-8-6-17(7-9-18)21-22(25-11-3-4-12-25)24(28)26(23(21)27)14-16-5-10-19-20(13-16)31-15-30-19/h5-10,13H,2-4,11-12,14-15H2,1H3
InChIKeyKEMNOCRDRJPAHE-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.19
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110546310) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110546310
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C24H24N2O5/c1-2-29-18-8-6-17(7-9-18)21-22(25-11-3-4-12-25)24(28)26(23(21)27)14-16-5-10-19-20(13-16)31-15-30-19/h5-10,13H,2-4,11-12,14-15H2,1H3
InChIKeyKEMNOCRDRJPAHE-UHFFFAOYSA-N
XLogP3.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572066
1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584583
1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546265
1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110546261
1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541041
1-benzyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546476
3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578193
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547106

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110546310) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is KEMNOCRDRJPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-2-29-18-8-6-17(7-9-18)21-22(25-11-3-4-12-25)24(28)26(23(21)27)14-16-5-10-19-20(13-16)31-15-30-19/h5-10,13H,2-4,11-12,14-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 420.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110546310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).