1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate

C20H19Cl3O4 — CID 91736996

IUPAC1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C20H19Cl3O4/c1-2-3-4-5-9-26-19(24)13-7-6-8-14(10-13)20(25)27-18-12-16(22)15(21)11-17(18)23/h6-8,10-12H,2-5,9H2,1H3
InChIKeyAENYJRIXEMXWNJ-UHFFFAOYSA-N
MW429.73 g/mol
LogP6.60
Rot. Bonds8

About 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate

1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate (PubChem CID 91736996) has the molecular formula C20H19Cl3O4 and a molecular weight of 429.73 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
PubChem CID91736996
Molecular FormulaC20H19Cl3O4
Molecular Weight429.73 g/mol
Exact Mass428.03
IUPAC Name1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C20H19Cl3O4/c1-2-3-4-5-9-26-19(24)13-7-6-8-14(10-13)20(25)27-18-12-16(22)15(21)11-17(18)23/h6-8,10-12H,2-5,9H2,1H3
InChIKeyAENYJRIXEMXWNJ-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
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
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
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
octyl 3-chlorobenzoate
CID 527808
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91742982

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate (CID 91736996) is 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate is CCCCCCOC(=O)c1cccc(C(=O)Oc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate?
The InChIKey is AENYJRIXEMXWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3O4/c1-2-3-4-5-9-26-19(24)13-7-6-8-14(10-13)20(25)27-18-12-16(22)15(21)11-17(18)23/h6-8,10-12H,2-5,9H2,1H3.
What are the key properties of 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate?
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate has a molecular weight of 429.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91736996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).