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

C15H7F5O2 — CID 11449832

IUPAC(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H7F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyQZIXHYDVJYZHNN-VOTSOKGWSA-N
MW314.21 g/mol
LogP4.00
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate (PubChem CID 11449832) has the molecular formula C15H7F5O2 and a molecular weight of 314.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate
PubChem CID11449832
Molecular FormulaC15H7F5O2
Molecular Weight314.21 g/mol
Exact Mass314.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H7F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyQZIXHYDVJYZHNN-VOTSOKGWSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.00
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-phenylprop-2-enoate
CID 72966102
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid
CID 173353746
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
acetyl 3-phenylprop-2-enoate
CID 57206996
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate (CID 11449832) is (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is QZIXHYDVJYZHNN-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H7F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate?
(2,3,4,5,6-pentafluorophenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 314.21 g/mol, XLogP of 4.00, 3 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) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11449832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).