but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate

C14H11NO2 — CID 60562596

IUPACbut-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
SMILESC#CCCOC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C14H11NO2/c1-2-3-9-17-14(16)8-7-12-5-4-6-13(10-12)11-15/h1,4-8,10H,3,9H2/b8-7+
InChIKeyGDRUSUMCRMDPFN-BQYQJAHWSA-N
MW225.25 g/mol
LogP2.14
Rot. Bonds4

About but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate

but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate (PubChem CID 60562596) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Namebut-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
PubChem CID60562596
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Namebut-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
SMILESC#CCCOC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C14H11NO2/c1-2-3-9-17-14(16)8-7-12-5-4-6-13(10-12)11-15/h1,4-8,10H,3,9H2/b8-7+
InChIKeyGDRUSUMCRMDPFN-BQYQJAHWSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76868723
(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24558024
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60528107
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate?
The IUPAC name of but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate (CID 60562596) is but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate.
What is the SMILES notation for but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate?
The canonical SMILES for but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate is C#CCCOC(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate?
The InChIKey is GDRUSUMCRMDPFN-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H11NO2/c1-2-3-9-17-14(16)8-7-12-5-4-6-13(10-12)11-15/h1,4-8,10H,3,9H2/b8-7+.
What are the key properties of but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate?
but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate has a molecular weight of 225.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 60562596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).