(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate

C17H12FNO2 — CID 2613119

IUPAC(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESN#Cc1ccc(COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C17H12FNO2/c18-16-4-2-1-3-15(16)9-10-17(20)21-12-14-7-5-13(11-19)6-8-14/h1-10H,12H2/b10-9+
InChIKeyGXSVILFKFGXWAY-MDZDMXLPSA-N
MW281.29 g/mol
LogP3.45
Rot. Bonds4

About (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate

(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2613119) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2613119
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESN#Cc1ccc(COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C17H12FNO2/c18-16-4-2-1-3-15(16)9-10-17(20)21-12-14-7-5-13(11-19)6-8-14/h1-10H,12H2/b10-9+
InChIKeyGXSVILFKFGXWAY-MDZDMXLPSA-N
XLogP3.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6055047
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
(E)-N-(4-cyanophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 26289833
(4-methylphenyl)methyl 3-(2-hydroxyphenyl)prop-2-enoate
CID 54312549
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 46659800
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485551
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970402

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2613119) is (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate is N#Cc1ccc(COC(=O)/C=C/c2ccccc2F)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is GXSVILFKFGXWAY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-16-4-2-1-3-15(16)9-10-17(20)21-12-14-7-5-13(11-19)6-8-14/h1-10H,12H2/b10-9+.
What are the key properties of (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate?
(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 281.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2613119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).