2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione

C31H35NO3 — CID 21281160

IUPAC2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
SMILESCc1cc(OCCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1-c1c(C)cccc1C
InChIInChI=1S/C31H35NO3/c1-22-13-12-14-23(2)29(22)26-18-17-25(21-24(26)3)35-20-11-7-5-4-6-10-19-32-30(33)27-15-8-9-16-28(27)31(32)34/h8-9,12-18,21H,4-7,10-11,19-20H2,1-3H3
InChIKeyDJBJYTJEJNHAHP-UHFFFAOYSA-N
MW469.63 g/mol
LogP7.29
Rot. Bonds11

About 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione

2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione (PubChem CID 21281160) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
PubChem CID21281160
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
SMILESCc1cc(OCCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1-c1c(C)cccc1C
InChIInChI=1S/C31H35NO3/c1-22-13-12-14-23(2)29(22)26-18-17-25(21-24(26)3)35-20-11-7-5-4-6-10-19-32-30(33)27-15-8-9-16-28(27)31(32)34/h8-9,12-18,21H,4-7,10-11,19-20H2,1-3H3
InChIKeyDJBJYTJEJNHAHP-UHFFFAOYSA-N
XLogP7.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.29
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-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
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
[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
CID 91136842
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione (CID 21281160) is 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione is Cc1cc(OCCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1-c1c(C)cccc1C.
What is the InChIKey of 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione?
The InChIKey is DJBJYTJEJNHAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO3/c1-22-13-12-14-23(2)29(22)26-18-17-25(21-24(26)3)35-20-11-7-5-4-6-10-19-32-30(33)27-15-8-9-16-28(27)31(32)34/h8-9,12-18,21H,4-7,10-11,19-20H2,1-3H3.
What are the key properties of 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione?
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione has a molecular weight of 469.63 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione is sourced from PubChem (CID 21281160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).