ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate

C17H19NO2 — CID 102639163

IUPACethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate
SMILESC=CC(C)(Cc1ccnc2ccccc12)C(=O)OCC
InChIInChI=1S/C17H19NO2/c1-4-17(3,16(19)20-5-2)12-13-10-11-18-15-9-7-6-8-14(13)15/h4,6-11H,1,5,12H2,2-3H3
InChIKeyYMOCOXOQIDAAID-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate

ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate (PubChem CID 102639163) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate
PubChem CID102639163
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate
SMILESC=CC(C)(Cc1ccnc2ccccc12)C(=O)OCC
InChIInChI=1S/C17H19NO2/c1-4-17(3,16(19)20-5-2)12-13-10-11-18-15-9-7-6-8-14(13)15/h4,6-11H,1,5,12H2,2-3H3
InChIKeyYMOCOXOQIDAAID-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223
3,3-dimethyl-4-quinolin-4-ylbutan-1-amine
CID 81014335
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
ethyl 2-(quinolin-4-ylmethylamino)acetate
CID 55251513
ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
CID 102638918
3-ethoxy-3-ethyl-1-quinolin-4-ylpentan-2-one
CID 116747331
1-quinolin-4-ylbutan-2-one
CID 15695851
2-methyl-2-(quinolin-4-ylmethylamino)butanoic acid
CID 79791371
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
3-hydroxy-4,4-dimethyl-1-quinolin-4-ylpentan-2-one
CID 103456262
3-(quinolin-4-ylmethyl)hexan-3-ol
CID 114079980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate (CID 102639163) is ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate is C=CC(C)(Cc1ccnc2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate?
The InChIKey is YMOCOXOQIDAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-4-17(3,16(19)20-5-2)12-13-10-11-18-15-9-7-6-8-14(13)15/h4,6-11H,1,5,12H2,2-3H3.
What are the key properties of ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate?
ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate has a molecular weight of 269.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate is sourced from PubChem (CID 102639163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).