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

C24H21BrNO3- — CID 58974055

IUPAC6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCC2CCCC2)n1
InChIInChI=1S/C24H22BrNO3/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28/h3-5,8-14,16H,1-2,6-7,15H2,(H,27,28)/p-1
InChIKeyDLMATXANZHJEEH-UHFFFAOYSA-M
MW451.34 g/mol
LogP5.11
Rot. Bonds6

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

6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 58974055) has the molecular formula C24H21BrNO3- and a molecular weight of 451.34 g/mol. Its IUPAC name is 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID58974055
Molecular FormulaC24H21BrNO3-
Molecular Weight451.34 g/mol
Exact Mass450.07
IUPAC Name6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCC2CCCC2)n1
InChIInChI=1S/C24H22BrNO3/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28/h3-5,8-14,16H,1-2,6-7,15H2,(H,27,28)/p-1
InChIKeyDLMATXANZHJEEH-UHFFFAOYSA-M
XLogP5.11
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 55.11
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-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 58974055) is 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Br)ccc2OCC2CCCC2)n1.
What is the InChIKey of 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is DLMATXANZHJEEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22BrNO3/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28/h3-5,8-14,16H,1-2,6-7,15H2,(H,27,28)/p-1.
What are the key properties of 6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 451.34 g/mol, XLogP of 5.11, 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-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).