3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate

C16H12Cl2O4 — CID 91727051

IUPAC3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)Oc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl2O4/c1-2-21-15(19)10-4-3-5-11(8-10)16(20)22-14-9-12(17)6-7-13(14)18/h3-9H,2H2,1H3
InChIKeyGJRJFCUEDNCZHQ-UHFFFAOYSA-N
MW339.17 g/mol
LogP4.39
Rot. Bonds4

About 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate

3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate (PubChem CID 91727051) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
PubChem CID91727051
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)Oc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl2O4/c1-2-21-15(19)10-4-3-5-11(8-10)16(20)22-14-9-12(17)6-7-13(14)18/h3-9H,2H2,1H3
InChIKeyGJRJFCUEDNCZHQ-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91733619
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate (CID 91727051) is 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate is CCOC(=O)c1cccc(C(=O)Oc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate?
The InChIKey is GJRJFCUEDNCZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c1-2-21-15(19)10-4-3-5-11(8-10)16(20)22-14-9-12(17)6-7-13(14)18/h3-9H,2H2,1H3.
What are the key properties of 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate?
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate has a molecular weight of 339.17 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91727051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).