ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate

C17H15NO2 — CID 5377698

IUPACethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)c1ccc2ccccc2c1
InChIInChI=1S/C17H15NO2/c1-3-20-17(19)16(11-18)12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-10H,3H2,1-2H3/b16-12+
InChIKeyWALZSBZJMAJECZ-FOWTUZBSSA-N
MW265.31 g/mol
LogP3.70
Rot. Bonds3

About ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate

ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate (PubChem CID 5377698) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate
PubChem CID5377698
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Nameethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\C)c1ccc2ccccc2c1
InChIInChI=1S/C17H15NO2/c1-3-20-17(19)16(11-18)12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-10H,3H2,1-2H3/b16-12+
InChIKeyWALZSBZJMAJECZ-FOWTUZBSSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1549785

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate (CID 5377698) is ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate is CCOC(=O)/C(C#N)=C(\C)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate?
The InChIKey is WALZSBZJMAJECZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H15NO2/c1-3-20-17(19)16(11-18)12(2)14-9-8-13-6-4-5-7-15(13)10-14/h4-10H,3H2,1-2H3/b16-12+.
What are the key properties of ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate?
ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-naphthalen-2-ylbut-2-enoate is sourced from PubChem (CID 5377698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).