ethyl 2-cyano-3,3-diphenylpropanoate

C18H17NO2 — CID 13066412

IUPACethyl 2-cyano-3,3-diphenylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3
InChIKeySHNGGERFLIACMS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-cyano-3,3-diphenylpropanoate

ethyl 2-cyano-3,3-diphenylpropanoate (PubChem CID 13066412) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-cyano-3,3-diphenylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3,3-diphenylpropanoate
PubChem CID13066412
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-cyano-3,3-diphenylpropanoate
SMILESCCOC(=O)C(C#N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3
InChIKeySHNGGERFLIACMS-UHFFFAOYSA-N
XLogP3.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Octocrylene
CID 22571
Phenethyl phenylacetate
CID 7601
Iophendylate
CID 7458
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
Rhodinyl phenylacetate
CID 23623724
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
4-Biphenylylacetic acid ethyl ester
CID 26436
Ethyl 2-cyano-3,3-DI(1-naphthyl)propionate
CID 246643
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Ethyl 10-(2-iodophenyl)undecanoate
CID 3037234
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3,3-diphenylpropanoate?
The IUPAC name of ethyl 2-cyano-3,3-diphenylpropanoate (CID 13066412) is ethyl 2-cyano-3,3-diphenylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3,3-diphenylpropanoate?
The canonical SMILES for ethyl 2-cyano-3,3-diphenylpropanoate is CCOC(=O)C(C#N)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-3,3-diphenylpropanoate?
The InChIKey is SHNGGERFLIACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3,3-diphenylpropanoate?
ethyl 2-cyano-3,3-diphenylpropanoate has a molecular weight of 279.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,3-diphenylpropanoate is sourced from PubChem (CID 13066412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).