ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate

C18H15FO5 — CID 54538154

IUPACethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate
SMILESCCOC(=O)C1Oc2cc(C)c(C(=O)c3ccccc3F)cc2O1
InChIInChI=1S/C18H15FO5/c1-3-22-17(21)18-23-14-8-10(2)12(9-15(14)24-18)16(20)11-6-4-5-7-13(11)19/h4-9,18H,3H2,1-2H3
InChIKeyZBFYOQQOGJNYPI-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.03
Rot. Bonds4

About ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate

ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate (PubChem CID 54538154) has the molecular formula C18H15FO5 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate
PubChem CID54538154
Molecular FormulaC18H15FO5
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Nameethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate
SMILESCCOC(=O)C1Oc2cc(C)c(C(=O)c3ccccc3F)cc2O1
InChIInChI=1S/C18H15FO5/c1-3-22-17(21)18-23-14-8-10(2)12(9-15(14)24-18)16(20)11-6-4-5-7-13(11)19/h4-9,18H,3H2,1-2H3
InChIKeyZBFYOQQOGJNYPI-UHFFFAOYSA-N
XLogP3.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate?
The IUPAC name of ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate (CID 54538154) is ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate is CCOC(=O)C1Oc2cc(C)c(C(=O)c3ccccc3F)cc2O1.
What is the InChIKey of ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate?
The InChIKey is ZBFYOQQOGJNYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO5/c1-3-22-17(21)18-23-14-8-10(2)12(9-15(14)24-18)16(20)11-6-4-5-7-13(11)19/h4-9,18H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate?
ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorobenzoyl)-6-methyl-1,3-benzodioxole-2-carboxylate is sourced from PubChem (CID 54538154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).