1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C26H30N2O3 — CID 110549572

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCCC3)C2=O)c1
InChIInChI=1S/C26H30N2O3/c1-17-13-18(2)15-22(14-17)31-12-11-28-25(29)23(21-8-7-19(3)20(4)16-21)24(26(28)30)27-9-5-6-10-27/h7-8,13-16H,5-6,9-12H2,1-4H3
InChIKeyDSKAYXYFXVIMCU-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.17
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110549572) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110549572
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCCC3)C2=O)c1
InChIInChI=1S/C26H30N2O3/c1-17-13-18(2)15-22(14-17)31-12-11-28-25(29)23(21-8-7-19(3)20(4)16-21)24(26(28)30)27-9-5-6-10-27/h7-8,13-16H,5-6,9-12H2,1-4H3
InChIKeyDSKAYXYFXVIMCU-UHFFFAOYSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560255
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579204
3-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110548985
3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548492
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549142
3-(3,4-dimethylphenyl)-4-morpholin-4-yl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549184

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110549572) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is Cc1cc(C)cc(OCCN2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCCC3)C2=O)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is DSKAYXYFXVIMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17-13-18(2)15-22(14-17)31-12-11-28-25(29)23(21-8-7-19(3)20(4)16-21)24(26(28)30)27-9-5-6-10-27/h7-8,13-16H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 418.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110549572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).