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

C16H9F5O2 — CID 87281040

IUPAC(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H9F5O2/c1-8-2-4-9(5-3-8)6-7-10(22)23-16-14(20)12(18)11(17)13(19)15(16)21/h2-7H,1H3/b7-6+
InChIKeyWORFTDPRCCUGFT-VOTSOKGWSA-N
MW328.24 g/mol
LogP4.31
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 87281040) has the molecular formula C16H9F5O2 and a molecular weight of 328.24 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID87281040
Molecular FormulaC16H9F5O2
Molecular Weight328.24 g/mol
Exact Mass328.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H9F5O2/c1-8-2-4-9(5-3-8)6-7-10(22)23-16-14(20)12(18)11(17)13(19)15(16)21/h2-7H,1H3/b7-6+
InChIKeyWORFTDPRCCUGFT-VOTSOKGWSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.31
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-phenylprop-2-enoate
CID 11449832
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
[3-fluoro-4-(4-methylphenyl)phenyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 153297127
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
(4-methylphenyl) (E)-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 142377095
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
(2,3,4,5,6-pentafluorophenyl) 3-(5-methylthiophen-2-yl)prop-2-enoate
CID 91199643
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate (CID 87281040) is (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is WORFTDPRCCUGFT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H9F5O2/c1-8-2-4-9(5-3-8)6-7-10(22)23-16-14(20)12(18)11(17)13(19)15(16)21/h2-7H,1H3/b7-6+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 328.24 g/mol, XLogP of 4.31, 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-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 87281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).