4-(2-ethoxycarbonylphenoxy)carbonylbenzoate

C17H13O6- — CID 18428931

IUPAC4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H14O6/c1-2-22-17(21)13-5-3-4-6-14(13)23-16(20)12-9-7-11(8-10-12)15(18)19/h3-10H,2H2,1H3,(H,18,19)/p-1
InChIKeyRNIAPJUOGMWRHE-UHFFFAOYSA-M
MW313.29 g/mol
LogP1.45
Rot. Bonds5

About 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate

4-(2-ethoxycarbonylphenoxy)carbonylbenzoate (PubChem CID 18428931) has the molecular formula C17H13O6- and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate.

Molecular Properties

Compound Name4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
PubChem CID18428931
Molecular FormulaC17H13O6-
Molecular Weight313.29 g/mol
Exact Mass313.07
IUPAC Name4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H14O6/c1-2-22-17(21)13-5-3-4-6-14(13)23-16(20)12-9-7-11(8-10-12)15(18)19/h3-10H,2H2,1H3,(H,18,19)/p-1
InChIKeyRNIAPJUOGMWRHE-UHFFFAOYSA-M
XLogP1.45
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-propoxybenzoyl)oxybenzoate
CID 23011682
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid
CID 154182109
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
methyl 2-(4-aminobenzoyl)oxybenzoate
CID 3031786
(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
CID 67639129

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate?
The IUPAC name of 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate (CID 18428931) is 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate.
What is the SMILES notation for 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate?
The canonical SMILES for 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate is CCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate?
The InChIKey is RNIAPJUOGMWRHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14O6/c1-2-22-17(21)13-5-3-4-6-14(13)23-16(20)12-9-7-11(8-10-12)15(18)19/h3-10H,2H2,1H3,(H,18,19)/p-1.
What are the key properties of 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate?
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate has a molecular weight of 313.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonylphenoxy)carbonylbenzoate is sourced from PubChem (CID 18428931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).