6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate

C25H17BrNO3- — CID 58974028

IUPAC6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C25H18BrNO3/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29/h1-15H,16H2,(H,28,29)/p-1
InChIKeyHHKJNAZWULNERC-UHFFFAOYSA-M
MW459.32 g/mol
LogP5.12
Rot. Bonds6

About 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate

6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate (PubChem CID 58974028) has the molecular formula C25H17BrNO3- and a molecular weight of 459.32 g/mol. Its IUPAC name is 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
PubChem CID58974028
Molecular FormulaC25H17BrNO3-
Molecular Weight459.32 g/mol
Exact Mass458.04
IUPAC Name6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C25H18BrNO3/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29/h1-15H,16H2,(H,28,29)/p-1
InChIKeyHHKJNAZWULNERC-UHFFFAOYSA-M
XLogP5.12
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate (CID 58974028) is 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCc2ccccc2)n1.
What is the InChIKey of 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
The InChIKey is HHKJNAZWULNERC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18BrNO3/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29/h1-15H,16H2,(H,28,29)/p-1.
What are the key properties of 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate?
6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate has a molecular weight of 459.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromo-2-phenylmethoxyphenyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).