2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate

C21H22Cl2O4 — CID 91719711

IUPAC2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-14-15(22)11-12-18(19)23/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKeyBHDGHAKSHHNOGZ-UHFFFAOYSA-N
MW409.31 g/mol
LogP6.34
Rot. Bonds9

About 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate

2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate (PubChem CID 91719711) has the molecular formula C21H22Cl2O4 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
PubChem CID91719711
Molecular FormulaC21H22Cl2O4
Molecular Weight409.31 g/mol
Exact Mass408.09
IUPAC Name2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-14-15(22)11-12-18(19)23/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKeyBHDGHAKSHHNOGZ-UHFFFAOYSA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2,5-dichlorobenzoate
CID 100931505
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720374
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
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate (CID 91719711) is 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate?
The InChIKey is BHDGHAKSHHNOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-19-14-15(22)11-12-18(19)23/h6-7,9-12,14H,2-5,8,13H2,1H3.
What are the key properties of 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate?
2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate has a molecular weight of 409.31 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).