ethyl 4-isoquinolin-6-ylbut-3-enoate

C15H15NO2 — CID 170796328

IUPACethyl 4-isoquinolin-6-ylbut-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2cnccc2c1
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)5-3-4-12-6-7-14-11-16-9-8-13(14)10-12/h3-4,6-11H,2,5H2,1H3
InChIKeyPOABAUVCGKVNPC-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.20
Rot. Bonds4

About ethyl 4-isoquinolin-6-ylbut-3-enoate

ethyl 4-isoquinolin-6-ylbut-3-enoate (PubChem CID 170796328) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-isoquinolin-6-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl 4-isoquinolin-6-ylbut-3-enoate
PubChem CID170796328
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl 4-isoquinolin-6-ylbut-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2cnccc2c1
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)5-3-4-12-6-7-14-11-16-9-8-13(14)10-12/h3-4,6-11H,2,5H2,1H3
InChIKeyPOABAUVCGKVNPC-UHFFFAOYSA-N
XLogP3.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
3-isoquinolin-6-ylprop-2-en-1-ol
CID 169453481
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
CID 170796348
4-isoquinolin-6-ylbut-3-enenitrile
CID 170799874
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
(E)-3-isoquinolin-7-ylprop-2-en-1-amine
CID 117279909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-isoquinolin-6-ylbut-3-enoate?
The IUPAC name of ethyl 4-isoquinolin-6-ylbut-3-enoate (CID 170796328) is ethyl 4-isoquinolin-6-ylbut-3-enoate.
What is the SMILES notation for ethyl 4-isoquinolin-6-ylbut-3-enoate?
The canonical SMILES for ethyl 4-isoquinolin-6-ylbut-3-enoate is CCOC(=O)CC=Cc1ccc2cnccc2c1.
What is the InChIKey of ethyl 4-isoquinolin-6-ylbut-3-enoate?
The InChIKey is POABAUVCGKVNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-18-15(17)5-3-4-12-6-7-14-11-16-9-8-13(14)10-12/h3-4,6-11H,2,5H2,1H3.
What are the key properties of ethyl 4-isoquinolin-6-ylbut-3-enoate?
ethyl 4-isoquinolin-6-ylbut-3-enoate has a molecular weight of 241.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isoquinolin-6-ylbut-3-enoate is sourced from PubChem (CID 170796328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).