methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate

C16H19NO4 — CID 79086279

IUPACmethyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)OCCCc2ccncc2)o1
InChIInChI=1S/C16H19NO4/c1-12(14-5-6-15(21-14)16(18)19-2)20-11-3-4-13-7-9-17-10-8-13/h5-10,12H,3-4,11H2,1-2H3
InChIKeyIMZQLMSREFLJCZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.17
Rot. Bonds7

About methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate

methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate (PubChem CID 79086279) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate
PubChem CID79086279
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)OCCCc2ccncc2)o1
InChIInChI=1S/C16H19NO4/c1-12(14-5-6-15(21-14)16(18)19-2)20-11-3-4-13-7-9-17-10-8-13/h5-10,12H,3-4,11H2,1-2H3
InChIKeyIMZQLMSREFLJCZ-UHFFFAOYSA-N
XLogP3.17
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-[methyl(2-pyridin-4-ylethyl)amino]ethyl]furan-2-carboxylate
CID 79086387
methyl 5-[1-[2-(2-methylpropoxy)ethoxy]ethyl]furan-2-carboxylate
CID 106446592
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998
N-methyl-2-(3-pyridin-4-ylpropoxy)butan-1-amine
CID 62450954
3-methoxy-N-propan-2-yl-2-(3-pyridin-4-ylpropoxy)propan-1-amine
CID 103227977
3-pyridin-4-ylpropyl 5-ethylfuran-2-carboxylate
CID 60554697
methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
CID 97058450
5-[1-(3-methoxypropoxy)ethyl]furan-2-carboxylic acid
CID 79083530
methyl 5-[1-(cyclopentylmethoxy)ethyl]furan-2-carboxylate
CID 79083634
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
N-propan-2-yl-2-(3-pyridin-4-ylpropoxy)pentan-1-amine
CID 83044112
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate (CID 79086279) is methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)OCCCc2ccncc2)o1.
What is the InChIKey of methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate?
The InChIKey is IMZQLMSREFLJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(14-5-6-15(21-14)16(18)19-2)20-11-3-4-13-7-9-17-10-8-13/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate?
methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-pyridin-4-ylpropoxy)ethyl]furan-2-carboxylate is sourced from PubChem (CID 79086279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).