2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine

C35H25FN2O2 — CID 54278905

IUPAC2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine
SMILESFc1c(-c2cccc(Oc3ccccn3)c2)ccc(-c2cccc(Oc3cccnc3)c2)c1Cc1ccccc1
InChIInChI=1S/C35H25FN2O2/c36-35-32(27-12-7-14-29(23-27)40-34-16-4-5-20-38-34)18-17-31(33(35)21-25-9-2-1-3-10-25)26-11-6-13-28(22-26)39-30-15-8-19-37-24-30/h1-20,22-24H,21H2
InChIKeyQBYOYVGKSPMQLP-UHFFFAOYSA-N
MW524.60 g/mol
LogP9.13
Rot. Bonds8

About 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine

2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine (PubChem CID 54278905) has the molecular formula C35H25FN2O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine.

Molecular Properties

Compound Name2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine
PubChem CID54278905
Molecular FormulaC35H25FN2O2
Molecular Weight524.60 g/mol
Exact Mass524.19
IUPAC Name2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine
SMILESFc1c(-c2cccc(Oc3ccccn3)c2)ccc(-c2cccc(Oc3cccnc3)c2)c1Cc1ccccc1
InChIInChI=1S/C35H25FN2O2/c36-35-32(27-12-7-14-29(23-27)40-34-16-4-5-20-38-34)18-17-31(33(35)21-25-9-2-1-3-10-25)26-11-6-13-28(22-26)39-30-15-8-19-37-24-30/h1-20,22-24H,21H2
InChIKeyQBYOYVGKSPMQLP-UHFFFAOYSA-N
XLogP9.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine?
The IUPAC name of 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine (CID 54278905) is 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine.
What is the SMILES notation for 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine?
The canonical SMILES for 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine is Fc1c(-c2cccc(Oc3ccccn3)c2)ccc(-c2cccc(Oc3cccnc3)c2)c1Cc1ccccc1.
What is the InChIKey of 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine?
The InChIKey is QBYOYVGKSPMQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25FN2O2/c36-35-32(27-12-7-14-29(23-27)40-34-16-4-5-20-38-34)18-17-31(33(35)21-25-9-2-1-3-10-25)26-11-6-13-28(22-26)39-30-15-8-19-37-24-30/h1-20,22-24H,21H2.
What are the key properties of 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine?
2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine has a molecular weight of 524.60 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-benzyl-2-fluoro-4-(3-pyridin-3-yloxyphenyl)phenyl]phenoxy]pyridine is sourced from PubChem (CID 54278905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).