ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate

C17H19BrO5 — CID 66899312

IUPACethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)OC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C17H19BrO5/c1-2-21-16(19)10-14(11-18)23-17(13-6-4-3-5-7-13)15-12-20-8-9-22-15/h3-4,6,8-10,12,17H,2,5,7,11H2,1H3/b14-10-
InChIKeyYXSDEPOBYWDFBP-UVTDQMKNSA-N
MW383.24 g/mol
LogP3.85
Rot. Bonds7

About ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate

ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate (PubChem CID 66899312) has the molecular formula C17H19BrO5 and a molecular weight of 383.24 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
PubChem CID66899312
Molecular FormulaC17H19BrO5
Molecular Weight383.24 g/mol
Exact Mass382.04
IUPAC Nameethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)OC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C17H19BrO5/c1-2-21-16(19)10-14(11-18)23-17(13-6-4-3-5-7-13)15-12-20-8-9-22-15/h3-4,6,8-10,12,17H,2,5,7,11H2,1H3/b14-10-
InChIKeyYXSDEPOBYWDFBP-UVTDQMKNSA-N
XLogP3.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate (CID 66899312) is ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate is CCOC(=O)/C=C(/CBr)OC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
The InChIKey is YXSDEPOBYWDFBP-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H19BrO5/c1-2-21-16(19)10-14(11-18)23-17(13-6-4-3-5-7-13)15-12-20-8-9-22-15/h3-4,6,8-10,12,17H,2,5,7,11H2,1H3/b14-10-.
What are the key properties of ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate?
ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate has a molecular weight of 383.24 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate is sourced from PubChem (CID 66899312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).