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

C19H22N2O3Se — CID 85469746

IUPACethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESCCCCCOc1ccc(-c2nc(C)c(C(=O)OCC)[se]2)cc1C#N
InChIInChI=1S/C19H22N2O3Se/c1-4-6-7-10-24-16-9-8-14(11-15(16)12-20)18-21-13(3)17(25-18)19(22)23-5-2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyYSRCVWATZCQOMX-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.73
Rot. Bonds8

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

ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate (PubChem CID 85469746) has the molecular formula C19H22N2O3Se and a molecular weight of 405.36 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
PubChem CID85469746
Molecular FormulaC19H22N2O3Se
Molecular Weight405.36 g/mol
Exact Mass406.08
IUPAC Nameethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESCCCCCOc1ccc(-c2nc(C)c(C(=O)OCC)[se]2)cc1C#N
InChIInChI=1S/C19H22N2O3Se/c1-4-6-7-10-24-16-9-8-14(11-15(16)12-20)18-21-13(3)17(25-18)19(22)23-5-2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyYSRCVWATZCQOMX-UHFFFAOYSA-N
XLogP3.73
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469749
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693700
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
diethyl 4-(3-methoxy-4-pentoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232519
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853
ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 141182653
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate (CID 85469746) is ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate is CCCCCOc1ccc(-c2nc(C)c(C(=O)OCC)[se]2)cc1C#N.
What is the InChIKey of ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The InChIKey is YSRCVWATZCQOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3Se/c1-4-6-7-10-24-16-9-8-14(11-15(16)12-20)18-21-13(3)17(25-18)19(22)23-5-2/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate has a molecular weight of 405.36 g/mol, XLogP of 3.73, 8 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-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate is sourced from PubChem (CID 85469746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).