1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione

C21H29NO4 — CID 3145043

IUPAC1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C(CCN2C(=O)CCC2=O)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C21H29NO4/c1-21(2)14-16(11-13-26-21)18(15-4-6-17(25-3)7-5-15)10-12-22-19(23)8-9-20(22)24/h4-7,16,18H,8-14H2,1-3H3
InChIKeyKUHHZVQXQUWEPY-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione

1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione (PubChem CID 3145043) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione
PubChem CID3145043
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C(CCN2C(=O)CCC2=O)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C21H29NO4/c1-21(2)14-16(11-13-26-21)18(15-4-6-17(25-3)7-5-15)10-12-22-19(23)8-9-20(22)24/h4-7,16,18H,8-14H2,1-3H3
InChIKeyKUHHZVQXQUWEPY-UHFFFAOYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione (CID 3145043) is 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione is COc1ccc(C(CCN2C(=O)CCC2=O)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione?
The InChIKey is KUHHZVQXQUWEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2)14-16(11-13-26-21)18(15-4-6-17(25-3)7-5-15)10-12-22-19(23)8-9-20(22)24/h4-7,16,18H,8-14H2,1-3H3.
What are the key properties of 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione?
1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione has a molecular weight of 359.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3145043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).