(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate

C15H9F5O2 — CID 91699503

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMPTBVJWRSCFIGU-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.92
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate

(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate (PubChem CID 91699503) has the molecular formula C15H9F5O2 and a molecular weight of 316.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate
PubChem CID91699503
Molecular FormulaC15H9F5O2
Molecular Weight316.23 g/mol
Exact Mass316.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMPTBVJWRSCFIGU-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.92
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate (CID 91699503) is (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate?
The InChIKey is MPTBVJWRSCFIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanoate has a molecular weight of 316.23 g/mol, XLogP of 3.92, 4 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) 3-phenylpropanoate is sourced from PubChem (CID 91699503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).