methyl 4-quinolin-3-ylbut-3-ynoate

C14H11NO2 — CID 170469663

IUPACmethyl 4-quinolin-3-ylbut-3-ynoate
SMILESCOC(=O)CC#Cc1cnc2ccccc2c1
InChIInChI=1S/C14H11NO2/c1-17-14(16)8-4-5-11-9-12-6-2-3-7-13(12)15-10-11/h2-3,6-7,9-10H,8H2,1H3
InChIKeyVMFOBWBYVCSQKZ-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.15
Rot. Bonds1

About methyl 4-quinolin-3-ylbut-3-ynoate

methyl 4-quinolin-3-ylbut-3-ynoate (PubChem CID 170469663) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 4-quinolin-3-ylbut-3-ynoate.

Molecular Properties

Compound Namemethyl 4-quinolin-3-ylbut-3-ynoate
PubChem CID170469663
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Namemethyl 4-quinolin-3-ylbut-3-ynoate
SMILESCOC(=O)CC#Cc1cnc2ccccc2c1
InChIInChI=1S/C14H11NO2/c1-17-14(16)8-4-5-11-9-12-6-2-3-7-13(12)15-10-11/h2-3,6-7,9-10H,8H2,1H3
InChIKeyVMFOBWBYVCSQKZ-UHFFFAOYSA-N
XLogP2.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-quinolin-3-ylprop-2-yn-1-amine
CID 114497793
3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
CID 20737597
3-quinolin-3-ylprop-2-ynyl N,N-di(propan-2-yl)carbamate
CID 66669552
ethanol;3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]quinoline
CID 158903966
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
CID 170469221
methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
CID 170470375
dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028571
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
3-quinolin-3-ylprop-2-ynyl N,N-dicyclohexylcarbamate
CID 11200137
methyl 3-(quinolin-3-ylmethylamino)propanoate
CID 114203484

Frequently Asked Questions

What is the IUPAC name of methyl 4-quinolin-3-ylbut-3-ynoate?
The IUPAC name of methyl 4-quinolin-3-ylbut-3-ynoate (CID 170469663) is methyl 4-quinolin-3-ylbut-3-ynoate.
What is the SMILES notation for methyl 4-quinolin-3-ylbut-3-ynoate?
The canonical SMILES for methyl 4-quinolin-3-ylbut-3-ynoate is COC(=O)CC#Cc1cnc2ccccc2c1.
What is the InChIKey of methyl 4-quinolin-3-ylbut-3-ynoate?
The InChIKey is VMFOBWBYVCSQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-17-14(16)8-4-5-11-9-12-6-2-3-7-13(12)15-10-11/h2-3,6-7,9-10H,8H2,1H3.
What are the key properties of methyl 4-quinolin-3-ylbut-3-ynoate?
methyl 4-quinolin-3-ylbut-3-ynoate has a molecular weight of 225.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-quinolin-3-ylbut-3-ynoate is sourced from PubChem (CID 170469663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).