4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate

C16H13ClO4 — CID 22994694

IUPAC4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C16H13ClO4/c1-2-20-15(18)11-7-9-12(10-8-11)16(19)21-14-6-4-3-5-13(14)17/h3-10H,2H2,1H3
InChIKeyJAEUAAHYZVVFPZ-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.74
Rot. Bonds4

About 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate

4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate (PubChem CID 22994694) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
PubChem CID22994694
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C16H13ClO4/c1-2-20-15(18)11-7-9-12(10-8-11)16(19)21-14-6-4-3-5-13(14)17/h3-10H,2H2,1H3
InChIKeyJAEUAAHYZVVFPZ-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.74
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

(2-chlorophenyl) 4-ethylbenzoate
CID 583746
(2-chlorophenyl) 4-bromobenzoate
CID 530842
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675
(2-chlorophenyl) 4-(2-phenylpropan-2-yl)benzoate
CID 22994708
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
(2,3-dichlorophenyl) 4-ethylbenzoate
CID 91714670
(2-ethoxyphenyl) 3,4-dichlorobenzoate
CID 733877
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate (CID 22994694) is 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1.
What is the InChIKey of 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate?
The InChIKey is JAEUAAHYZVVFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-2-20-15(18)11-7-9-12(10-8-11)16(19)21-14-6-4-3-5-13(14)17/h3-10H,2H2,1H3.
What are the key properties of 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate?
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate has a molecular weight of 304.73 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 22994694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).