2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione

C30H33NO3 — CID 21281146

IUPAC2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
SMILESCc1cccc(C)c1-c1c(C)cc(OCCCCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C30H33NO3/c1-20-12-11-13-21(2)27(20)28-22(3)18-24(19-23(28)4)34-17-10-6-5-9-16-31-29(32)25-14-7-8-15-26(25)30(31)33/h7-8,11-15,18-19H,5-6,9-10,16-17H2,1-4H3
InChIKeyXLATXSQUZMFGAC-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.82
Rot. Bonds9

About 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione

2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione (PubChem CID 21281146) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
PubChem CID21281146
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
SMILESCc1cccc(C)c1-c1c(C)cc(OCCCCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C30H33NO3/c1-20-12-11-13-21(2)27(20)28-22(3)18-24(19-23(28)4)34-17-10-6-5-9-16-31-29(32)25-14-7-8-15-26(25)30(31)33/h7-8,11-15,18-19H,5-6,9-10,16-17H2,1-4H3
InChIKeyXLATXSQUZMFGAC-UHFFFAOYSA-N
XLogP6.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.82
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'}

Analyze 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
CID 21281297
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine
CID 21281226
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione (CID 21281146) is 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione is Cc1cccc(C)c1-c1c(C)cc(OCCCCCCN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione?
The InChIKey is XLATXSQUZMFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3/c1-20-12-11-13-21(2)27(20)28-22(3)18-24(19-23(28)4)34-17-10-6-5-9-16-31-29(32)25-14-7-8-15-26(25)30(31)33/h7-8,11-15,18-19H,5-6,9-10,16-17H2,1-4H3.
What are the key properties of 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione?
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione has a molecular weight of 455.60 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 21281146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).