2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione

C33H39NO3 — CID 70494668

IUPAC2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
SMILESCc1ccc(OCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C33H39NO3/c1-26-21-22-31(30(25-26)27-17-11-10-12-18-27)37-24-16-9-7-5-3-2-4-6-8-15-23-34-32(35)28-19-13-14-20-29(28)33(34)36/h10-14,17-22,25H,2-9,15-16,23-24H2,1H3
InChIKeyAJZYGNFFCDEYDM-UHFFFAOYSA-N
MW497.68 g/mol
LogP8.24
Rot. Bonds15

About 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione

2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione (PubChem CID 70494668) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
PubChem CID70494668
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
SMILESCc1ccc(OCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C33H39NO3/c1-26-21-22-31(30(25-26)27-17-11-10-12-18-27)37-24-16-9-7-5-3-2-4-6-8-15-23-34-32(35)28-19-13-14-20-29(28)33(34)36/h10-14,17-22,25H,2-9,15-16,23-24H2,1H3
InChIKeyAJZYGNFFCDEYDM-UHFFFAOYSA-N
XLogP8.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 58.24
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-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
2-[5-(4-amino-2-hydroxyphenoxy)pentyl]isoindole-1,3-dione
CID 3030015
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811

Frequently Asked Questions

What is the IUPAC name of 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione?
The IUPAC name of 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione (CID 70494668) is 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione?
The canonical SMILES for 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione is Cc1ccc(OCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c(-c2ccccc2)c1.
What is the InChIKey of 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione?
The InChIKey is AJZYGNFFCDEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO3/c1-26-21-22-31(30(25-26)27-17-11-10-12-18-27)37-24-16-9-7-5-3-2-4-6-8-15-23-34-32(35)28-19-13-14-20-29(28)33(34)36/h10-14,17-22,25H,2-9,15-16,23-24H2,1H3.
What are the key properties of 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione?
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione has a molecular weight of 497.68 g/mol, XLogP of 8.24, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione is sourced from PubChem (CID 70494668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).