2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate

C24H29ClO5 — CID 91731823

IUPAC2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C24H29ClO5/c1-2-3-4-5-6-11-16-29-23(26)19-12-7-8-13-20(19)24(27)30-18-17-28-22-15-10-9-14-21(22)25/h7-10,12-15H,2-6,11,16-18H2,1H3
InChIKeyHKESLZLWLPTJTC-UHFFFAOYSA-N
MW432.94 g/mol
LogP6.09
Rot. Bonds13

About 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate

2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 91731823) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID91731823
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C24H29ClO5/c1-2-3-4-5-6-11-16-29-23(26)19-12-7-8-13-20(19)24(27)30-18-17-28-22-15-10-9-14-21(22)25/h7-10,12-15H,2-6,11,16-18H2,1H3
InChIKeyHKESLZLWLPTJTC-UHFFFAOYSA-N
XLogP6.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
butyl 2-octoxybenzoate
CID 50943104
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-nonoxybenzoate
CID 151830441
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate (CID 91731823) is 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCOc1ccccc1Cl.
What is the InChIKey of 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is HKESLZLWLPTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-2-3-4-5-6-11-16-29-23(26)19-12-7-8-13-20(19)24(27)30-18-17-28-22-15-10-9-14-21(22)25/h7-10,12-15H,2-6,11,16-18H2,1H3.
What are the key properties of 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate?
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 432.94 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91731823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).