ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate

C17H16N2O3Se — CID 85469749

IUPACethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESC=CCOc1ccc(-c2nc(C)c(C(=O)OCC)[se]2)cc1C#N
InChIInChI=1S/C17H16N2O3Se/c1-4-8-22-14-7-6-12(9-13(14)10-18)16-19-11(3)15(23-16)17(20)21-5-2/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyBLDHPSNWDUSVPS-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate

ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate (PubChem CID 85469749) has the molecular formula C17H16N2O3Se and a molecular weight of 375.29 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
PubChem CID85469749
Molecular FormulaC17H16N2O3Se
Molecular Weight375.29 g/mol
Exact Mass376.03
IUPAC Nameethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESC=CCOc1ccc(-c2nc(C)c(C(=O)OCC)[se]2)cc1C#N
InChIInChI=1S/C17H16N2O3Se/c1-4-8-22-14-7-6-12(9-13(14)10-18)16-19-11(3)15(23-16)17(20)21-5-2/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyBLDHPSNWDUSVPS-UHFFFAOYSA-N
XLogP2.73
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746
ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693694
ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693700
ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 141349034
4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843958
2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 73387519
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile
CID 174560732
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate (CID 85469749) is ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate is C=CCOc1ccc(-c2nc(C)c(C(=O)OCC)[se]2)cc1C#N.
What is the InChIKey of ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The InChIKey is BLDHPSNWDUSVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3Se/c1-4-8-22-14-7-6-12(9-13(14)10-18)16-19-11(3)15(23-16)17(20)21-5-2/h4,6-7,9H,1,5,8H2,2-3H3.
What are the key properties of ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate has a molecular weight of 375.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate is sourced from PubChem (CID 85469749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).