ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate

C17H15BrO7 — CID 7542830

IUPACethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1=COCCO1
InChIInChI=1S/C17H15BrO7/c1-2-22-17(20)15-12(11-7-10(18)3-4-13(11)25-15)8-24-16(19)14-9-21-5-6-23-14/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyLWOKTOZELGTLPY-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.30
Rot. Bonds5

About ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7542830) has the molecular formula C17H15BrO7 and a molecular weight of 411.20 g/mol. Its IUPAC name is ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7542830
Molecular FormulaC17H15BrO7
Molecular Weight411.20 g/mol
Exact Mass410.00
IUPAC Nameethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1=COCCO1
InChIInChI=1S/C17H15BrO7/c1-2-22-17(20)15-12(11-7-10(18)3-4-13(11)25-15)8-24-16(19)14-9-21-5-6-23-14/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyLWOKTOZELGTLPY-UHFFFAOYSA-N
XLogP3.30
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate (CID 7542830) is ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)C1=COCCO1.
What is the InChIKey of ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is LWOKTOZELGTLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO7/c1-2-22-17(20)15-12(11-7-10(18)3-4-13(11)25-15)8-24-16(19)14-9-21-5-6-23-14/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 411.20 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7542830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).