benzyl (E)-3-(2-fluorophenyl)prop-2-enoate

C16H13FO2 — CID 140721856

IUPACbenzyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCc1ccccc1
InChIInChI=1S/C16H13FO2/c17-15-9-5-4-8-14(15)10-11-16(18)19-12-13-6-2-1-3-7-13/h1-11H,12H2/b11-10+
InChIKeyPBPSIQGFGPOPOX-ZHACJKMWSA-N
MW256.28 g/mol
LogP3.58
Rot. Bonds4

About benzyl (E)-3-(2-fluorophenyl)prop-2-enoate

benzyl (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 140721856) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is benzyl (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID140721856
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Namebenzyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCc1ccccc1
InChIInChI=1S/C16H13FO2/c17-15-9-5-4-8-14(15)10-11-16(18)19-12-13-6-2-1-3-7-13/h1-11H,12H2/b11-10+
InChIKeyPBPSIQGFGPOPOX-ZHACJKMWSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613119
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate
CID 174674557
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485551
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613142
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(2-fluorophenyl)prop-2-enoate (CID 140721856) is benzyl (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1F)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is PBPSIQGFGPOPOX-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13FO2/c17-15-9-5-4-8-14(15)10-11-16(18)19-12-13-6-2-1-3-7-13/h1-11H,12H2/b11-10+.
What are the key properties of benzyl (E)-3-(2-fluorophenyl)prop-2-enoate?
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 256.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 140721856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).