(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate

C17H16O6 — CID 71651123

IUPAC(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate
SMILESCCOc1ccc(OC(=O)c2ccc(OC(=O)O)c(C)c2)cc1
InChIInChI=1S/C17H16O6/c1-3-21-13-5-7-14(8-6-13)22-16(18)12-4-9-15(11(2)10-12)23-17(19)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyLXFDJLUADUMAHV-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.67
Rot. Bonds5

About (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate

(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate (PubChem CID 71651123) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate
PubChem CID71651123
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate
SMILESCCOc1ccc(OC(=O)c2ccc(OC(=O)O)c(C)c2)cc1
InChIInChI=1S/C17H16O6/c1-3-21-13-5-7-14(8-6-13)22-16(18)12-4-9-15(11(2)10-12)23-17(19)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyLXFDJLUADUMAHV-UHFFFAOYSA-N
XLogP3.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate
CID 86960874
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
(5-ethyl-2-methylphenyl) 4-ethoxybenzoate
CID 836922
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate?
The IUPAC name of (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate (CID 71651123) is (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate.
What is the SMILES notation for (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate?
The canonical SMILES for (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate is CCOc1ccc(OC(=O)c2ccc(OC(=O)O)c(C)c2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate?
The InChIKey is LXFDJLUADUMAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-3-21-13-5-7-14(8-6-13)22-16(18)12-4-9-15(11(2)10-12)23-17(19)20/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate?
(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate has a molecular weight of 316.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate is sourced from PubChem (CID 71651123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).