ethyl 4-isoquinolin-1-ylbut-3-enoate

C15H15NO2 — CID 170796327

IUPACethyl 4-isoquinolin-1-ylbut-3-enoate
SMILESCCOC(=O)CC=Cc1nccc2ccccc12
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)9-5-8-14-13-7-4-3-6-12(13)10-11-16-14/h3-8,10-11H,2,9H2,1H3
InChIKeyRUTQEAHYJSVKQQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.20
Rot. Bonds4

About ethyl 4-isoquinolin-1-ylbut-3-enoate

ethyl 4-isoquinolin-1-ylbut-3-enoate (PubChem CID 170796327) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-isoquinolin-1-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl 4-isoquinolin-1-ylbut-3-enoate
PubChem CID170796327
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl 4-isoquinolin-1-ylbut-3-enoate
SMILESCCOC(=O)CC=Cc1nccc2ccccc12
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)9-5-8-14-13-7-4-3-6-12(13)10-11-16-14/h3-8,10-11H,2,9H2,1H3
InChIKeyRUTQEAHYJSVKQQ-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 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
ethyl 4-(1-hydroxynaphthalen-2-yl)but-3-enoate
CID 54022973
ethyl 4-(3-amino-6-methyl-2-pyridinyl)but-3-enoate
CID 170795786
(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one
CID 56955751
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
CID 170797160
ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
CID 170797194
ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79481902
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-isoquinolin-1-ylbut-3-enoate?
The IUPAC name of ethyl 4-isoquinolin-1-ylbut-3-enoate (CID 170796327) is ethyl 4-isoquinolin-1-ylbut-3-enoate.
What is the SMILES notation for ethyl 4-isoquinolin-1-ylbut-3-enoate?
The canonical SMILES for ethyl 4-isoquinolin-1-ylbut-3-enoate is CCOC(=O)CC=Cc1nccc2ccccc12.
What is the InChIKey of ethyl 4-isoquinolin-1-ylbut-3-enoate?
The InChIKey is RUTQEAHYJSVKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-18-15(17)9-5-8-14-13-7-4-3-6-12(13)10-11-16-14/h3-8,10-11H,2,9H2,1H3.
What are the key properties of ethyl 4-isoquinolin-1-ylbut-3-enoate?
ethyl 4-isoquinolin-1-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-1-ylbut-3-enoate is sourced from PubChem (CID 170796327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).