2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione

C22H25NO3 — CID 21460544

IUPAC2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione
SMILESCCc1ccc(C(CCOC)N2C(=O)c3ccccc3C2=O)cc1CC
InChIInChI=1S/C22H25NO3/c1-4-15-10-11-17(14-16(15)5-2)20(12-13-26-3)23-21(24)18-8-6-7-9-19(18)22(23)25/h6-11,14,20H,4-5,12-13H2,1-3H3
InChIKeyPEQDKCNUZDVHQV-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.19
Rot. Bonds7

About 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione

2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione (PubChem CID 21460544) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione
PubChem CID21460544
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione
SMILESCCc1ccc(C(CCOC)N2C(=O)c3ccccc3C2=O)cc1CC
InChIInChI=1S/C22H25NO3/c1-4-15-10-11-17(14-16(15)5-2)20(12-13-26-3)23-21(24)18-8-6-7-9-19(18)22(23)25/h6-11,14,20H,4-5,12-13H2,1-3H3
InChIKeyPEQDKCNUZDVHQV-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.19
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 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione (CID 21460544) is 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione is CCc1ccc(C(CCOC)N2C(=O)c3ccccc3C2=O)cc1CC.
What is the InChIKey of 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione?
The InChIKey is PEQDKCNUZDVHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-15-10-11-17(14-16(15)5-2)20(12-13-26-3)23-21(24)18-8-6-7-9-19(18)22(23)25/h6-11,14,20H,4-5,12-13H2,1-3H3.
What are the key properties of 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione?
2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione has a molecular weight of 351.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethylphenyl)-3-methoxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 21460544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).