dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate

C36H46O4 — CID 139981286

IUPACdioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(-c2ccccc2-c2ccccc2)c1C(=O)OCCCCCCCC
InChIInChI=1S/C36H46O4/c1-3-5-7-9-11-18-27-39-35(37)33-26-20-25-32(34(33)36(38)40-28-19-12-10-8-6-4-2)31-24-17-16-23-30(31)29-21-14-13-15-22-29/h13-17,20-26H,3-12,18-19,27-28H2,1-2H3
InChIKeyTUOVKMFWHNBQQI-UHFFFAOYSA-N
MW542.76 g/mol
LogP10.06
Rot. Bonds18

About dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate

dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate (PubChem CID 139981286) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
PubChem CID139981286
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Namedioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(-c2ccccc2-c2ccccc2)c1C(=O)OCCCCCCCC
InChIInChI=1S/C36H46O4/c1-3-5-7-9-11-18-27-39-35(37)33-26-20-25-32(34(33)36(38)40-28-19-12-10-8-6-4-2)31-24-17-16-23-30(31)29-21-14-13-15-22-29/h13-17,20-26H,3-12,18-19,27-28H2,1-2H3
InChIKeyTUOVKMFWHNBQQI-UHFFFAOYSA-N
XLogP10.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439530
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate?
The IUPAC name of dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate (CID 139981286) is dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1cccc(-c2ccccc2-c2ccccc2)c1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate?
The InChIKey is TUOVKMFWHNBQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-3-5-7-9-11-18-27-39-35(37)33-26-20-25-32(34(33)36(38)40-28-19-12-10-8-6-4-2)31-24-17-16-23-30(31)29-21-14-13-15-22-29/h13-17,20-26H,3-12,18-19,27-28H2,1-2H3.
What are the key properties of dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate?
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate has a molecular weight of 542.76 g/mol, XLogP of 10.06, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 139981286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).