dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene

C42H53O5P — CID 160937449

IUPACdioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H38O4.C18H15OP/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;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-15H
InChIKeySUBFITRUTPJTNM-UHFFFAOYSA-N
MW668.86 g/mol
LogP10.05
Rot. Bonds19

About dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene

dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene (PubChem CID 160937449) has the molecular formula C42H53O5P and a molecular weight of 668.86 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene
PubChem CID160937449
Molecular FormulaC42H53O5P
Molecular Weight668.86 g/mol
Exact Mass668.36
IUPAC Namedioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H38O4.C18H15OP/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;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-15H
InChIKeySUBFITRUTPJTNM-UHFFFAOYSA-N
XLogP10.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
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 benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene (CID 160937449) is dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene?
The InChIKey is SUBFITRUTPJTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C18H15OP/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;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-15H.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene?
dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene has a molecular weight of 668.86 g/mol, XLogP of 10.05, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene is sourced from PubChem (CID 160937449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).