2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione

C29H31NO4 — CID 70493533

IUPAC2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
SMILESCCOc1ccc(-c2ccccc2OCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H31NO4/c1-2-33-23-18-16-22(17-19-23)24-12-8-9-15-27(24)34-21-11-5-3-4-10-20-30-28(31)25-13-6-7-14-26(25)29(30)32/h6-9,12-19H,2-5,10-11,20-21H2,1H3
InChIKeyRIJWDQKZOIRLAZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.38
Rot. Bonds12

About 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione

2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione (PubChem CID 70493533) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
PubChem CID70493533
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
SMILESCCOc1ccc(-c2ccccc2OCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H31NO4/c1-2-33-23-18-16-22(17-19-23)24-12-8-9-15-27(24)34-21-11-5-3-4-10-20-30-28(31)25-13-6-7-14-26(25)29(30)32/h6-9,12-19H,2-5,10-11,20-21H2,1H3
InChIKeyRIJWDQKZOIRLAZ-UHFFFAOYSA-N
XLogP6.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
CID 70494796
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
CID 110495054
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione (CID 70493533) is 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione is CCOc1ccc(-c2ccccc2OCCCCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione?
The InChIKey is RIJWDQKZOIRLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-2-33-23-18-16-22(17-19-23)24-12-8-9-15-27(24)34-21-11-5-3-4-10-20-30-28(31)25-13-6-7-14-26(25)29(30)32/h6-9,12-19H,2-5,10-11,20-21H2,1H3.
What are the key properties of 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione?
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione has a molecular weight of 457.57 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione is sourced from PubChem (CID 70493533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).