(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate

C14H11F5O2 — CID 174246817

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate
SMILESC=C/C(=C\CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F5O2/c1-3-5-7(4-2)14(20)21-6-8-9(15)11(17)13(19)12(18)10(8)16/h4-5H,2-3,6H2,1H3/b7-5+
InChIKeySUENSSSSHDNHPT-FNORWQNLSA-N
MW306.23 g/mol
LogP3.95
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate (PubChem CID 174246817) has the molecular formula C14H11F5O2 and a molecular weight of 306.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate
PubChem CID174246817
Molecular FormulaC14H11F5O2
Molecular Weight306.23 g/mol
Exact Mass306.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate
SMILESC=C/C(=C\CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H11F5O2/c1-3-5-7(4-2)14(20)21-6-8-9(15)11(17)13(19)12(18)10(8)16/h4-5H,2-3,6H2,1H3/b7-5+
InChIKeySUENSSSSHDNHPT-FNORWQNLSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.95
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate (CID 174246817) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate is C=C/C(=C\CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate?
The InChIKey is SUENSSSSHDNHPT-FNORWQNLSA-N. The full InChI is InChI=1S/C14H11F5O2/c1-3-5-7(4-2)14(20)21-6-8-9(15)11(17)13(19)12(18)10(8)16/h4-5H,2-3,6H2,1H3/b7-5+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate has a molecular weight of 306.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (E)-2-ethenylpent-2-enoate is sourced from PubChem (CID 174246817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).