3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

C27H32N2O4 — CID 110546079

IUPAC3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc(OCC)cc3)=C(N3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C27H32N2O4/c1-4-17-33-23-8-6-7-21(18-23)29-26(30)24(20-9-11-22(12-10-20)32-5-2)25(27(29)31)28-15-13-19(3)14-16-28/h6-12,18-19H,4-5,13-17H2,1-3H3
InChIKeyJQWSRYHADLJSJD-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.89
Rot. Bonds8

About 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110546079) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110546079
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc(OCC)cc3)=C(N3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C27H32N2O4/c1-4-17-33-23-8-6-7-21(18-23)29-26(30)24(20-9-11-22(12-10-20)32-5-2)25(27(29)31)28-15-13-19(3)14-16-28/h6-12,18-19H,4-5,13-17H2,1-3H3
InChIKeyJQWSRYHADLJSJD-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110546079) is 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(c3ccc(OCC)cc3)=C(N3CCC(C)CC3)C2=O)c1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JQWSRYHADLJSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-17-33-23-8-6-7-21(18-23)29-26(30)24(20-9-11-22(12-10-20)32-5-2)25(27(29)31)28-15-13-19(3)14-16-28/h6-12,18-19H,4-5,13-17H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 448.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).