ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate

C17H19BrO4 — CID 11303096

IUPACethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC=CC=C(/C=C(/Br)C(=O)OCC)C1
InChIInChI=1S/C17H19BrO4/c1-3-21-16(19)10-9-13-7-5-6-8-14(11-13)12-15(18)17(20)22-4-2/h5-10,12H,3-4,11H2,1-2H3/b10-9+,15-12+
InChIKeyOLXNIZDYYAYYIX-MKQCFFQWSA-N
MW367.24 g/mol
LogP3.76
Rot. Bonds6

About ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate

ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate (PubChem CID 11303096) has the molecular formula C17H19BrO4 and a molecular weight of 367.24 g/mol. Its IUPAC name is ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate
PubChem CID11303096
Molecular FormulaC17H19BrO4
Molecular Weight367.24 g/mol
Exact Mass366.05
IUPAC Nameethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC=CC=C(/C=C(/Br)C(=O)OCC)C1
InChIInChI=1S/C17H19BrO4/c1-3-21-16(19)10-9-13-7-5-6-8-14(11-13)12-15(18)17(20)22-4-2/h5-10,12H,3-4,11H2,1-2H3/b10-9+,15-12+
InChIKeyOLXNIZDYYAYYIX-MKQCFFQWSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate
CID 101139515
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
CID 10105174
ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate
CID 10487745
ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
CID 170181231
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(5-bromopyrazin-2-yl)prop-2-enoate
CID 53259408
ethyl (Z)-3-[(3S,4R)-3,4-difluorocyclopenten-1-yl]prop-2-enoate
CID 70806815
ethyl 3-(3,6-dihydro-2H-pyran-5-yl)prop-2-enoate
CID 54216682
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-(2-methyl-1,3-oxazol-5-yl)prop-2-enoate
CID 83764600
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate (CID 11303096) is ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate is CCOC(=O)/C=C/C1=CC=CC=C(/C=C(/Br)C(=O)OCC)C1.
What is the InChIKey of ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate?
The InChIKey is OLXNIZDYYAYYIX-MKQCFFQWSA-N. The full InChI is InChI=1S/C17H19BrO4/c1-3-21-16(19)10-9-13-7-5-6-8-14(11-13)12-15(18)17(20)22-4-2/h5-10,12H,3-4,11H2,1-2H3/b10-9+,15-12+.
What are the key properties of ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate?
ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate has a molecular weight of 367.24 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate is sourced from PubChem (CID 11303096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).