pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C16H12FNO3 — CID 43021599

IUPACpyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccn2)oc2c(F)cccc12
InChIInChI=1S/C16H12FNO3/c1-10-12-6-4-7-13(17)15(12)21-14(10)16(19)20-9-11-5-2-3-8-18-11/h2-8H,9H2,1H3
InChIKeyHCNKWZPQAXZJLN-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.63
Rot. Bonds3

About pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 43021599) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID43021599
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Namepyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccn2)oc2c(F)cccc12
InChIInChI=1S/C16H12FNO3/c1-10-12-6-4-7-13(17)15(12)21-14(10)16(19)20-9-11-5-2-3-8-18-11/h2-8H,9H2,1H3
InChIKeyHCNKWZPQAXZJLN-UHFFFAOYSA-N
XLogP3.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766539
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506393
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766477
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43026736
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766177
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567500
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 46811824
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567569
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567555

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 43021599) is pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2ccccn2)oc2c(F)cccc12.
What is the InChIKey of pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HCNKWZPQAXZJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-10-12-6-4-7-13(17)15(12)21-14(10)16(19)20-9-11-5-2-3-8-18-11/h2-8H,9H2,1H3.
What are the key properties of pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 285.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 43021599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).