4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C16H15F5O4 — CID 154318664

IUPAC4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H15F5O4/c1-11(22)25-13-6-3-12(4-7-13)5-8-14(23)24-10-2-9-15(17,18)16(19,20)21/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyPNAXGWWOHKGKSI-VMPITWQZSA-N
MW366.28 g/mol
LogP4.15
Rot. Bonds7

About 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 154318664) has the molecular formula C16H15F5O4 and a molecular weight of 366.28 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID154318664
Molecular FormulaC16H15F5O4
Molecular Weight366.28 g/mol
Exact Mass366.09
IUPAC Name4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H15F5O4/c1-11(22)25-13-6-3-12(4-7-13)5-8-14(23)24-10-2-9-15(17,18)16(19,20)21/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyPNAXGWWOHKGKSI-VMPITWQZSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175108341
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
[4-[(E)-3-(4-acetyloxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate;[4-[(E)-3-(6-acetyloxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate;[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate;[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 161423550
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 89404480
6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 154318664) is 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is PNAXGWWOHKGKSI-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15F5O4/c1-11(22)25-13-6-3-12(4-7-13)5-8-14(23)24-10-2-9-15(17,18)16(19,20)21/h3-8H,2,9-10H2,1H3/b8-5+.
What are the key properties of 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 366.28 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 154318664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).