[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate

C17H13NO2 — CID 8802475

IUPAC[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESN#CCc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H13NO2/c18-13-12-15-6-9-16(10-7-15)20-17(19)11-8-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+
InChIKeyQTKPZZVAALDTNH-DHZHZOJOSA-N
MW263.30 g/mol
LogP3.37
Rot. Bonds4

About [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate

[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 8802475) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID8802475
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESN#CCc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H13NO2/c18-13-12-15-6-9-16(10-7-15)20-17(19)11-8-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+
InChIKeyQTKPZZVAALDTNH-DHZHZOJOSA-N
XLogP3.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate
CID 17087246

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate (CID 8802475) is [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate is N#CCc1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QTKPZZVAALDTNH-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13NO2/c18-13-12-15-6-9-16(10-7-15)20-17(19)11-8-14-4-2-1-3-5-14/h1-11H,12H2/b11-8+.
What are the key properties of [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate?
[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 263.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 8802475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).