methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate

C22H16FNO3 — CID 67217800

IUPACmethyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3oc(-c4ccc(F)cc4)c(C)c3c2)c1
InChIInChI=1S/C22H16FNO3/c1-13-19-11-17(15-4-3-5-16(10-15)22(25)26-2)12-24-21(19)27-20(13)14-6-8-18(23)9-7-14/h3-12H,1-2H3
InChIKeyGDTDHCDXNHVBFX-UHFFFAOYSA-N
MW361.37 g/mol
LogP5.40
Rot. Bonds3

About methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate

methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate (PubChem CID 67217800) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate
PubChem CID67217800
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Namemethyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3oc(-c4ccc(F)cc4)c(C)c3c2)c1
InChIInChI=1S/C22H16FNO3/c1-13-19-11-17(15-4-3-5-16(10-15)22(25)26-2)12-24-21(19)27-20(13)14-6-8-18(23)9-7-14/h3-12H,1-2H3
InChIKeyGDTDHCDXNHVBFX-UHFFFAOYSA-N
XLogP5.40
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate (CID 67217800) is methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cccc(-c2cnc3oc(-c4ccc(F)cc4)c(C)c3c2)c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is GDTDHCDXNHVBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c1-13-19-11-17(15-4-3-5-16(10-15)22(25)26-2)12-24-21(19)27-20(13)14-6-8-18(23)9-7-14/h3-12H,1-2H3.
What are the key properties of methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate?
methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 361.37 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)-3-methylfuro[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 67217800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).