ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate

C17H16O4 — CID 70589188

IUPACethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)C1=COc2ccc(C3=CC=CCC3)cc2O1
InChIInChI=1S/C17H16O4/c1-2-19-17(18)16-11-20-14-9-8-13(10-15(14)21-16)12-6-4-3-5-7-12/h3-4,6,8-11H,2,5,7H2,1H3
InChIKeyHTQOUGFSUIGBMB-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.60
Rot. Bonds3

About ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate

ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate (PubChem CID 70589188) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate
PubChem CID70589188
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)C1=COc2ccc(C3=CC=CCC3)cc2O1
InChIInChI=1S/C17H16O4/c1-2-19-17(18)16-11-20-14-9-8-13(10-15(14)21-16)12-6-4-3-5-7-12/h3-4,6,8-11H,2,5,7H2,1H3
InChIKeyHTQOUGFSUIGBMB-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate?
The IUPAC name of ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate (CID 70589188) is ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate is CCOC(=O)C1=COc2ccc(C3=CC=CCC3)cc2O1.
What is the InChIKey of ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate?
The InChIKey is HTQOUGFSUIGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-19-17(18)16-11-20-14-9-8-13(10-15(14)21-16)12-6-4-3-5-7-12/h3-4,6,8-11H,2,5,7H2,1H3.
What are the key properties of ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate?
ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 70589188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).