ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate

C18H16N2O2 — CID 91895906

IUPACethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate
SMILESCCOC(=O)C(C#N)/C=N/c1cccc(-c2ccccc2)c1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-6-9-15(11-17)14-7-4-3-5-8-14/h3-11,13,16H,2H2,1H3/b20-13+
InChIKeyADNKWYMTGWSRNK-DEDYPNTBSA-N
MW292.34 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate

ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate (PubChem CID 91895906) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate
PubChem CID91895906
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Nameethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate
SMILESCCOC(=O)C(C#N)/C=N/c1cccc(-c2ccccc2)c1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-6-9-15(11-17)14-7-4-3-5-8-14/h3-11,13,16H,2H2,1H3/b20-13+
InChIKeyADNKWYMTGWSRNK-DEDYPNTBSA-N
XLogP3.76
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-((biphenyl-4-ylamino)methylene)malonate
CID 54396838
1,3-Diethyl 2-{[(3-phenylphenyl)amino]methylidene}propanedioate
CID 91895907
Ethyl 3-(biphenyl-4-ylamino)-2-cyanoacrylate
CID 91895905
Diethyl 2-[(4-fluoro-3-phenylphenyl)iminomethyl]propanedioate
CID 54159453
Ethyl(3e)-2-cyano-3-(phenylimino)propanoate
CID 244549
Ethyl 2-[3-(2-aminophenyl)phenyl]iminoacetate
CID 22061124
Diethyl 2-[[(2,3-dimethylphenyl)amino]methylidene]propanedioate
CID 51522503
Diethyl 2-[[(4-cyanophenyl)amino]methylidene]propanedioate
CID 51525112
Diethyl 2-[(3,4-dimethylphenyl)iminomethyl]propanedioate
CID 53780278
Diethyl 2-[(2-phenylphenyl)iminomethyl]propanedioate
CID 53847490
Ethyl 2-cyano-3-(2,6-dimethylphenyl)iminopropanoate
CID 53905590
Ethyl 2-cyano-3-(3-methylphenyl)iminopropanoate
CID 54036214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate?
The IUPAC name of ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate (CID 91895906) is ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate is CCOC(=O)C(C#N)/C=N/c1cccc(-c2ccccc2)c1.
What is the InChIKey of ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate?
The InChIKey is ADNKWYMTGWSRNK-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-6-9-15(11-17)14-7-4-3-5-8-14/h3-11,13,16H,2H2,1H3/b20-13+.
What are the key properties of ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate?
ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate has a molecular weight of 292.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate is sourced from PubChem (CID 91895906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).