ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate

C15H17NO2 — CID 170016311

IUPACethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cccc2c1CCN=C2
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)9-11(2)13-6-4-5-12-10-16-8-7-14(12)13/h4-6,9-10H,3,7-8H2,1-2H3/b11-9+
InChIKeyDLUAEEYNZVXZGU-PKNBQFBNSA-N
MW243.31 g/mol
LogP2.63
Rot. Bonds3

About ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate

ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate (PubChem CID 170016311) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate
PubChem CID170016311
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cccc2c1CCN=C2
InChIInChI=1S/C15H17NO2/c1-3-18-15(17)9-11(2)13-6-4-5-12-10-16-8-7-14(12)13/h4-6,9-10H,3,7-8H2,1-2H3/b11-9+
InChIKeyDLUAEEYNZVXZGU-PKNBQFBNSA-N
XLogP2.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-methylquinolin-8-yl)but-2-enoate
CID 70983530
ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
CID 69141603
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl 3-chloro-3-(2-methylphenyl)prop-2-enoate
CID 86586403

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate (CID 170016311) is ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate is CCOC(=O)/C=C(\C)c1cccc2c1CCN=C2.
What is the InChIKey of ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate?
The InChIKey is DLUAEEYNZVXZGU-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-18-15(17)9-11(2)13-6-4-5-12-10-16-8-7-14(12)13/h4-6,9-10H,3,7-8H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate?
ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate is sourced from PubChem (CID 170016311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).