ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate

C18H16N2O2 — CID 91895905

IUPACethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate
SMILESCCOC(=O)C(C#N)/C=N/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-11,13,16H,2H2,1H3/b20-13+
InChIKeyHOIXXYKXSDKCML-DEDYPNTBSA-N
MW292.34 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate

ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate (PubChem CID 91895905) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate
PubChem CID91895905
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Nameethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate
SMILESCCOC(=O)C(C#N)/C=N/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-11,13,16H,2H2,1H3/b20-13+
InChIKeyHOIXXYKXSDKCML-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate?
The IUPAC name of ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate (CID 91895905) is ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate is CCOC(=O)C(C#N)/C=N/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate?
The InChIKey is HOIXXYKXSDKCML-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-11,13,16H,2H2,1H3/b20-13+.
What are the key properties of ethyl 2-cyano-3-(4-phenylphenyl)iminopropanoate?
ethyl 2-cyano-3-(4-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-(4-phenylphenyl)iminopropanoate is sourced from PubChem (CID 91895905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).