(2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate

C18H13F5O2 — CID 154714313

IUPAC(2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate
SMILESC=CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C
InChIInChI=1S/C18H13F5O2/c1-3-6-11(10-8-5-4-7-9(10)2)18(24)25-17-15(22)13(20)12(19)14(21)16(17)23/h3-5,7-8,11H,1,6H2,2H3/t11-/m1/s1
InChIKeyJNMGCPHFIQKOEP-LLVKDONJSA-N
MW356.29 g/mol
LogP4.96
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate

(2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate (PubChem CID 154714313) has the molecular formula C18H13F5O2 and a molecular weight of 356.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate
PubChem CID154714313
Molecular FormulaC18H13F5O2
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate
SMILESC=CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C
InChIInChI=1S/C18H13F5O2/c1-3-6-11(10-8-5-4-7-9(10)2)18(24)25-17-15(22)13(20)12(19)14(21)16(17)23/h3-5,7-8,11H,1,6H2,2H3/t11-/m1/s1
InChIKeyJNMGCPHFIQKOEP-LLVKDONJSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.96
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-methylphenyl)pent-4-enamide
CID 101197364
amino (2S)-2-(2-methylphenyl)butanoate
CID 46912072
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483
(2R)-2-(4-fluorophenyl)pent-4-enamide
CID 101191870
(1R)-1-(2-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209860
(2S)-2-(4-fluorophenyl)pent-4-enoyl chloride
CID 15536025
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
methyl 3-(2-hydroxyphenoxy)-2-(2-methylphenyl)propanoate
CID 117244304
CID 21267009
CID 21267009
N-[2-hydroxy-2-(2-methylphenyl)ethyl]prop-2-enamide
CID 166405126

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate (CID 154714313) is (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate is C=CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate?
The InChIKey is JNMGCPHFIQKOEP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H13F5O2/c1-3-6-11(10-8-5-4-7-9(10)2)18(24)25-17-15(22)13(20)12(19)14(21)16(17)23/h3-5,7-8,11H,1,6H2,2H3/t11-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate?
(2,3,4,5,6-pentafluorophenyl) (2R)-2-(2-methylphenyl)pent-4-enoate has a molecular weight of 356.29 g/mol, XLogP of 4.96, 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) (2R)-2-(2-methylphenyl)pent-4-enoate is sourced from PubChem (CID 154714313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).