2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate

C24H28Cl2O4 — CID 91720374

IUPAC2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H28Cl2O4/c1-2-3-4-5-6-7-10-15-29-23(27)20-11-8-9-12-21(20)24(28)30-17-18-13-14-19(25)16-22(18)26/h8-9,11-14,16H,2-7,10,15,17H2,1H3
InChIKeyCXEDXLICTVHBCL-UHFFFAOYSA-N
MW451.39 g/mol
LogP7.26
Rot. Bonds12

About 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate

2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate (PubChem CID 91720374) has the molecular formula C24H28Cl2O4 and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
PubChem CID91720374
Molecular FormulaC24H28Cl2O4
Molecular Weight451.39 g/mol
Exact Mass450.14
IUPAC Name2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H28Cl2O4/c1-2-3-4-5-6-7-10-15-29-23(27)20-11-8-9-12-21(20)24(28)30-17-18-13-14-19(25)16-22(18)26/h8-9,11-14,16H,2-7,10,15,17H2,1H3
InChIKeyCXEDXLICTVHBCL-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 57.26
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

2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 91719711
hexadecyl 2,5-dichlorobenzoate
CID 100931505
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate (CID 91720374) is 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate?
The InChIKey is CXEDXLICTVHBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2O4/c1-2-3-4-5-6-7-10-15-29-23(27)20-11-8-9-12-21(20)24(28)30-17-18-13-14-19(25)16-22(18)26/h8-9,11-14,16H,2-7,10,15,17H2,1H3.
What are the key properties of 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate?
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate has a molecular weight of 451.39 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).