ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate

C11H7F5O2 — CID 11608661

IUPACethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O2/c1-2-18-6(17)4-3-5-7(12)9(14)11(16)10(15)8(5)13/h3-4H,2H2,1H3/b4-3+
InChIKeyVXMHDZZYKGVSIC-ONEGZZNKSA-N
MW266.16 g/mol
LogP2.96
Rot. Bonds3

About ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate

ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate (PubChem CID 11608661) has the molecular formula C11H7F5O2 and a molecular weight of 266.16 g/mol. Its IUPAC name is ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
PubChem CID11608661
Molecular FormulaC11H7F5O2
Molecular Weight266.16 g/mol
Exact Mass266.04
IUPAC Nameethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O2/c1-2-18-6(17)4-3-5-7(12)9(14)11(16)10(15)8(5)13/h3-4H,2H2,1H3/b4-3+
InChIKeyVXMHDZZYKGVSIC-ONEGZZNKSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate
CID 46704351
ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
CID 12795374

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate (CID 11608661) is ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate is CCOC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The InChIKey is VXMHDZZYKGVSIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7F5O2/c1-2-18-6(17)4-3-5-7(12)9(14)11(16)10(15)8(5)13/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate has a molecular weight of 266.16 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate is sourced from PubChem (CID 11608661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).