1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione

C19H27NO3 — CID 3552807

IUPAC1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C(CCC(C)C)CCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C19H27NO3/c1-14(2)4-5-16(15-6-8-17(23-3)9-7-15)12-13-20-18(21)10-11-19(20)22/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyOIVGETYHRFSPPW-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.75
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione

1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione (PubChem CID 3552807) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione
PubChem CID3552807
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C(CCC(C)C)CCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C19H27NO3/c1-14(2)4-5-16(15-6-8-17(23-3)9-7-15)12-13-20-18(21)10-11-19(20)22/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyOIVGETYHRFSPPW-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione (CID 3552807) is 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione is COc1ccc(C(CCC(C)C)CCN2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione?
The InChIKey is OIVGETYHRFSPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)4-5-16(15-6-8-17(23-3)9-7-15)12-13-20-18(21)10-11-19(20)22/h6-9,14,16H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione?
1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione has a molecular weight of 317.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-6-methylheptyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3552807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).