4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine

C20H17ClFNO2 — CID 170972816

IUPAC4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1cc2c(Cl)ccc(COc3ccccc3C3=CCNCC3)c2o1
InChIInChI=1S/C20H17ClFNO2/c21-17-6-5-14(20-16(17)11-19(22)25-20)12-24-18-4-2-1-3-15(18)13-7-9-23-10-8-13/h1-7,11,23H,8-10,12H2
InChIKeyBAMMPVMMPURMMG-UHFFFAOYSA-N
MW357.81 g/mol
LogP5.18
Rot. Bonds4

About 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine

4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 170972816) has the molecular formula C20H17ClFNO2 and a molecular weight of 357.81 g/mol. Its IUPAC name is 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID170972816
Molecular FormulaC20H17ClFNO2
Molecular Weight357.81 g/mol
Exact Mass357.09
IUPAC Name4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1cc2c(Cl)ccc(COc3ccccc3C3=CCNCC3)c2o1
InChIInChI=1S/C20H17ClFNO2/c21-17-6-5-14(20-16(17)11-19(22)25-20)12-24-18-4-2-1-3-15(18)13-7-9-23-10-8-13/h1-7,11,23H,8-10,12H2
InChIKeyBAMMPVMMPURMMG-UHFFFAOYSA-N
XLogP5.18
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine (CID 170972816) is 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine is Fc1cc2c(Cl)ccc(COc3ccccc3C3=CCNCC3)c2o1.
What is the InChIKey of 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is BAMMPVMMPURMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2/c21-17-6-5-14(20-16(17)11-19(22)25-20)12-24-18-4-2-1-3-15(18)13-7-9-23-10-8-13/h1-7,11,23H,8-10,12H2.
What are the key properties of 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?
4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 357.81 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 170972816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).