dioctyl benzene-1,2-dicarboxylate;2-phenylaniline

C36H49NO4 — CID 174917256

IUPACdioctyl benzene-1,2-dicarboxylate;2-phenylaniline
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H38O4.C12H11N/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-9H,13H2
InChIKeyCCSIHWKIOKTNJZ-UHFFFAOYSA-N
MW559.79 g/mol
LogP9.66
Rot. Bonds17

About dioctyl benzene-1,2-dicarboxylate;2-phenylaniline

dioctyl benzene-1,2-dicarboxylate;2-phenylaniline (PubChem CID 174917256) has the molecular formula C36H49NO4 and a molecular weight of 559.79 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;2-phenylaniline.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;2-phenylaniline
PubChem CID174917256
Molecular FormulaC36H49NO4
Molecular Weight559.79 g/mol
Exact Mass559.37
IUPAC Namedioctyl benzene-1,2-dicarboxylate;2-phenylaniline
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H38O4.C12H11N/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-9H,13H2
InChIKeyCCSIHWKIOKTNJZ-UHFFFAOYSA-N
XLogP9.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dodecyl 2-aminobenzoate
CID 5095316
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;2-phenylaniline?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;2-phenylaniline (CID 174917256) is dioctyl benzene-1,2-dicarboxylate;2-phenylaniline.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;2-phenylaniline?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;2-phenylaniline is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.Nc1ccccc1-c1ccccc1.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;2-phenylaniline?
The InChIKey is CCSIHWKIOKTNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C12H11N/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-9H,13H2.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;2-phenylaniline?
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline has a molecular weight of 559.79 g/mol, XLogP of 9.66, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;2-phenylaniline is sourced from PubChem (CID 174917256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).