ethyl 3-(2-methylquinolin-8-yl)but-2-enoate

C16H17NO2 — CID 70983530

IUPACethyl 3-(2-methylquinolin-8-yl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1cccc2ccc(C)nc12
InChIInChI=1S/C16H17NO2/c1-4-19-15(18)10-11(2)14-7-5-6-13-9-8-12(3)17-16(13)14/h5-10H,4H2,1-3H3
InChIKeyZFSMAQWFNNXLTF-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.51
Rot. Bonds3

About ethyl 3-(2-methylquinolin-8-yl)but-2-enoate

ethyl 3-(2-methylquinolin-8-yl)but-2-enoate (PubChem CID 70983530) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 3-(2-methylquinolin-8-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-methylquinolin-8-yl)but-2-enoate
PubChem CID70983530
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Nameethyl 3-(2-methylquinolin-8-yl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1cccc2ccc(C)nc12
InChIInChI=1S/C16H17NO2/c1-4-19-15(18)10-11(2)14-7-5-6-13-9-8-12(3)17-16(13)14/h5-10H,4H2,1-3H3
InChIKeyZFSMAQWFNNXLTF-UHFFFAOYSA-N
XLogP3.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.51
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 (Z)-3-isoquinolin-8-ylbut-2-enoate
CID 69141603
2-ethoxycarbonylquinoline-8-carboxylic acid
CID 141289138
CID 87849940
CID 87849940
ethyl (E)-3-(3,4-dihydroisoquinolin-5-yl)but-2-enoate
CID 170016311
bis(2-methylquinolin-8-ol);naphthalene-1-carboxylic acid
CID 175208993
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
1-[2-[2-(2-methylquinolin-8-yl)oxyethoxy]phenyl]ethanone
CID 2994272
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
N-(2-amino-2-oxoethyl)-2-methyl-N-propan-2-ylquinoline-8-carboxamide
CID 75373226
2-methyl-2-[(2-methylquinoline-8-carbonyl)amino]butanoic acid
CID 120518528
gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)
CID 173278662

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylquinolin-8-yl)but-2-enoate?
The IUPAC name of ethyl 3-(2-methylquinolin-8-yl)but-2-enoate (CID 70983530) is ethyl 3-(2-methylquinolin-8-yl)but-2-enoate.
What is the SMILES notation for ethyl 3-(2-methylquinolin-8-yl)but-2-enoate?
The canonical SMILES for ethyl 3-(2-methylquinolin-8-yl)but-2-enoate is CCOC(=O)C=C(C)c1cccc2ccc(C)nc12.
What is the InChIKey of ethyl 3-(2-methylquinolin-8-yl)but-2-enoate?
The InChIKey is ZFSMAQWFNNXLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-19-15(18)10-11(2)14-7-5-6-13-9-8-12(3)17-16(13)14/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-methylquinolin-8-yl)but-2-enoate?
ethyl 3-(2-methylquinolin-8-yl)but-2-enoate has a molecular weight of 255.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylquinolin-8-yl)but-2-enoate is sourced from PubChem (CID 70983530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).