2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione

C29H31NO3 — CID 70494796

IUPAC2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
SMILESCCc1ccccc1-c1c(CC)cccc1OCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31NO3/c1-3-21-13-6-7-15-23(21)27-22(4-2)14-12-18-26(27)33-20-11-5-10-19-30-28(31)24-16-8-9-17-25(24)29(30)32/h6-9,12-18H,3-5,10-11,19-20H2,1-2H3
InChIKeyQIHQRNKTSBAWND-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.32
Rot. Bonds10

About 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione

2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione (PubChem CID 70494796) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
PubChem CID70494796
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
SMILESCCc1ccccc1-c1c(CC)cccc1OCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31NO3/c1-3-21-13-6-7-15-23(21)27-22(4-2)14-12-18-26(27)33-20-11-5-10-19-30-28(31)24-16-8-9-17-25(24)29(30)32/h6-9,12-18H,3-5,10-11,19-20H2,1-2H3
InChIKeyQIHQRNKTSBAWND-UHFFFAOYSA-N
XLogP6.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene
CID 70495337
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
CID 159194160
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione (CID 70494796) is 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione is CCc1ccccc1-c1c(CC)cccc1OCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione?
The InChIKey is QIHQRNKTSBAWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-21-13-6-7-15-23(21)27-22(4-2)14-12-18-26(27)33-20-11-5-10-19-30-28(31)24-16-8-9-17-25(24)29(30)32/h6-9,12-18H,3-5,10-11,19-20H2,1-2H3.
What are the key properties of 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione?
2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 441.57 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 70494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).