2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione

C23H25F2NO3 — CID 67246592

IUPAC2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione
SMILESCc1cccc(C(F)(F)COCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25F2NO3/c1-17-9-8-10-18(15-17)23(24,25)16-29-14-7-3-2-6-13-26-21(27)19-11-4-5-12-20(19)22(26)28/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3
InChIKeyBWQXZDNXJUGYQU-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.96
Rot. Bonds10

About 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione

2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione (PubChem CID 67246592) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione
PubChem CID67246592
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione
SMILESCc1cccc(C(F)(F)COCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H25F2NO3/c1-17-9-8-10-18(15-17)23(24,25)16-29-14-7-3-2-6-13-26-21(27)19-11-4-5-12-20(19)22(26)28/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3
InChIKeyBWQXZDNXJUGYQU-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.96
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

2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
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
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]isoindole-1,3-dione
CID 159105396
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione (CID 67246592) is 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione is Cc1cccc(C(F)(F)COCCCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione?
The InChIKey is BWQXZDNXJUGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-17-9-8-10-18(15-17)23(24,25)16-29-14-7-3-2-6-13-26-21(27)19-11-4-5-12-20(19)22(26)28/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3.
What are the key properties of 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione?
2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione has a molecular weight of 401.45 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 67246592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).