2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione

C23H27NO4 — CID 90319094

IUPAC2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
SMILESCOc1cccc(OCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H27NO4/c1-27-18-11-10-12-19(17-18)28-16-9-5-3-2-4-8-15-24-22(25)20-13-6-7-14-21(20)23(24)26/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3
InChIKeyHOFOTFNDPRPYGY-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.71
Rot. Bonds11

About 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione

2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione (PubChem CID 90319094) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
PubChem CID90319094
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
SMILESCOc1cccc(OCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H27NO4/c1-27-18-11-10-12-19(17-18)28-16-9-5-3-2-4-8-15-24-22(25)20-13-6-7-14-21(20)23(24)26/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3
InChIKeyHOFOTFNDPRPYGY-UHFFFAOYSA-N
XLogP4.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.71
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-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione (CID 90319094) is 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione is COc1cccc(OCCCCCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione?
The InChIKey is HOFOTFNDPRPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-27-18-11-10-12-19(17-18)28-16-9-5-3-2-4-8-15-24-22(25)20-13-6-7-14-21(20)23(24)26/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3.
What are the key properties of 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione?
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione has a molecular weight of 381.47 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione is sourced from PubChem (CID 90319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).