methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate

C15H13NO3 — CID 104607899

IUPACmethyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
SMILESC#Cc1cccc(NCc2cc(C(=O)OC)co2)c1
InChIInChI=1S/C15H13NO3/c1-3-11-5-4-6-13(7-11)16-9-14-8-12(10-19-14)15(17)18-2/h1,4-8,10,16H,9H2,2H3
InChIKeyMUNPHBBXEKTTGJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.66
Rot. Bonds4

About methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate

methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate (PubChem CID 104607899) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
PubChem CID104607899
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namemethyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
SMILESC#Cc1cccc(NCc2cc(C(=O)OC)co2)c1
InChIInChI=1S/C15H13NO3/c1-3-11-5-4-6-13(7-11)16-9-14-8-12(10-19-14)15(17)18-2/h1,4-8,10,16H,9H2,2H3
InChIKeyMUNPHBBXEKTTGJ-UHFFFAOYSA-N
XLogP2.66
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
CID 107788621
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
CID 104585702
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
5-[[3-(methoxycarbonylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608682
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
CID 104586668
methyl 5-[(2-ethylanilino)methyl]furan-3-carboxylate
CID 104585593

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate (CID 104607899) is methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate is C#Cc1cccc(NCc2cc(C(=O)OC)co2)c1.
What is the InChIKey of methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate?
The InChIKey is MUNPHBBXEKTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-3-11-5-4-6-13(7-11)16-9-14-8-12(10-19-14)15(17)18-2/h1,4-8,10,16H,9H2,2H3.
What are the key properties of methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate?
methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104607899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).