ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate

C18H13NO2 — CID 11108581

IUPACethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C18H13NO2/c1-2-21-18(20)12-9-14-7-10-15(11-8-14)17-6-4-3-5-16(17)13-19/h3-8,10-11H,2H2,1H3
InChIKeyJZHDFSLDLKGXKS-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.14
Rot. Bonds2

About ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate

ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate (PubChem CID 11108581) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
PubChem CID11108581
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Nameethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C18H13NO2/c1-2-21-18(20)12-9-14-7-10-15(11-8-14)17-6-4-3-5-16(17)13-19/h3-8,10-11H,2H2,1H3
InChIKeyJZHDFSLDLKGXKS-UHFFFAOYSA-N
XLogP3.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
2-phenylbenzonitrile;urea
CID 162064762
ethyl N-(2-aminophenyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 141278476
[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate
CID 70043844
2-(4-pent-1-en-2-ylphenyl)benzonitrile
CID 143621524
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
CID 69020941
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate (CID 11108581) is ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate?
The InChIKey is JZHDFSLDLKGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-2-21-18(20)12-9-14-7-10-15(11-8-14)17-6-4-3-5-16(17)13-19/h3-8,10-11H,2H2,1H3.
What are the key properties of ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate?
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate has a molecular weight of 275.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 11108581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).