ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate

C18H17FO4 — CID 102026387

IUPACethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2cccc(F)c2C(=O)OCC)cc1
InChIInChI=1S/C18H17FO4/c1-3-22-17(20)13-10-8-12(9-11-13)14-6-5-7-15(19)16(14)18(21)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyTYTSQOPNFPTJTD-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.85
Rot. Bonds5

About ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate

ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate (PubChem CID 102026387) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
PubChem CID102026387
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Nameethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2cccc(F)c2C(=O)OCC)cc1
InChIInChI=1S/C18H17FO4/c1-3-22-17(20)13-10-8-12(9-11-13)14-6-5-7-15(19)16(14)18(21)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyTYTSQOPNFPTJTD-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate?
The IUPAC name of ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate (CID 102026387) is ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate is CCOC(=O)c1ccc(-c2cccc(F)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate?
The InChIKey is TYTSQOPNFPTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-3-22-17(20)13-10-8-12(9-11-13)14-6-5-7-15(19)16(14)18(21)23-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate?
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate has a molecular weight of 316.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate is sourced from PubChem (CID 102026387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).