3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate

C22H24Cl2O4 — CID 91739471

IUPAC3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-12-11-18(23)15-19(20)24/h8-12,14-15H,2-7,13H2,1H3
InChIKeyVLRZGMSLJUPWIM-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.73
Rot. Bonds10

About 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate

3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate (PubChem CID 91739471) has the molecular formula C22H24Cl2O4 and a molecular weight of 423.34 g/mol. Its IUPAC name is 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
PubChem CID91739471
Molecular FormulaC22H24Cl2O4
Molecular Weight423.34 g/mol
Exact Mass422.11
IUPAC Name3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-12-11-18(23)15-19(20)24/h8-12,14-15H,2-7,13H2,1H3
InChIKeyVLRZGMSLJUPWIM-UHFFFAOYSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.73
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

1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
octyl 3-chlorobenzoate
CID 527808
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate
CID 91741770
3-O-(2-fluorophenyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91737102
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate (CID 91739471) is 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate is CCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate?
The InChIKey is VLRZGMSLJUPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-12-11-18(23)15-19(20)24/h8-12,14-15H,2-7,13H2,1H3.
What are the key properties of 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate?
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate has a molecular weight of 423.34 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91739471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).