ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate

C14H11F2NO2 — CID 82579909

IUPACethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nccc2cc(F)cc(F)c12
InChIInChI=1S/C14H11F2NO2/c1-2-19-13(18)4-3-12-14-9(5-6-17-12)7-10(15)8-11(14)16/h3-8H,2H2,1H3/b4-3+
InChIKeyRXTAGGLEPAWZSC-ONEGZZNKSA-N
MW263.24 g/mol
LogP3.09
Rot. Bonds3

About ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate

ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate (PubChem CID 82579909) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
PubChem CID82579909
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Nameethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nccc2cc(F)cc(F)c12
InChIInChI=1S/C14H11F2NO2/c1-2-19-13(18)4-3-12-14-9(5-6-17-12)7-10(15)8-11(14)16/h3-8H,2H2,1H3/b4-3+
InChIKeyRXTAGGLEPAWZSC-ONEGZZNKSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580125
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl (E)-3-(3-methoxy-2-pyridinyl)prop-2-enoate
CID 15110923
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
CID 154656989
CID 154656989
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate (CID 82579909) is ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate is CCOC(=O)/C=C/c1nccc2cc(F)cc(F)c12.
What is the InChIKey of ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate?
The InChIKey is RXTAGGLEPAWZSC-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H11F2NO2/c1-2-19-13(18)4-3-12-14-9(5-6-17-12)7-10(15)8-11(14)16/h3-8H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate?
ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate has a molecular weight of 263.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 82579909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).