3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C16H19FO4 — CID 175108341

IUPAC3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCCC(F)CCOC(=O)/C=C/c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H19FO4/c1-3-14(17)10-11-20-16(19)9-6-13-4-7-15(8-5-13)21-12(2)18/h4-9,14H,3,10-11H2,1-2H3/b9-6+
InChIKeyQGQVBLMOXJDTSF-RMKNXTFCSA-N
MW294.32 g/mol
LogP3.31
Rot. Bonds7

About 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 175108341) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID175108341
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCCC(F)CCOC(=O)/C=C/c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H19FO4/c1-3-14(17)10-11-20-16(19)9-6-13-4-7-15(8-5-13)21-12(2)18/h4-9,14H,3,10-11H2,1-2H3/b9-6+
InChIKeyQGQVBLMOXJDTSF-RMKNXTFCSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,5-pentafluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 154318664
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
butyl (E)-3-(4-butan-2-yloxyphenyl)prop-2-enoate
CID 130331796
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
CID 86623314
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184

Frequently Asked Questions

What is the IUPAC name of 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 175108341) is 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is CCC(F)CCOC(=O)/C=C/c1ccc(OC(C)=O)cc1.
What is the InChIKey of 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is QGQVBLMOXJDTSF-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H19FO4/c1-3-14(17)10-11-20-16(19)9-6-13-4-7-15(8-5-13)21-12(2)18/h4-9,14H,3,10-11H2,1-2H3/b9-6+.
What are the key properties of 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 294.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropentyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 175108341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).