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

C24H24BrNO3 — CID 58974033

IUPACmethyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCCC(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)OC)n1
InChIInChI=1S/C24H24BrNO3/c1-4-16(2)15-29-23-13-12-17(25)14-20(23)18-8-5-6-9-19(18)21-10-7-11-22(26-21)24(27)28-3/h5-14,16H,4,15H2,1-3H3
InChIKeyHSLLOWPNGNBEFT-UHFFFAOYSA-N
MW454.36 g/mol
LogP6.39
Rot. Bonds7

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

methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 58974033) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID58974033
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Namemethyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCCC(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)OC)n1
InChIInChI=1S/C24H24BrNO3/c1-4-16(2)15-29-23-13-12-17(25)14-20(23)18-8-5-6-9-19(18)21-10-7-11-22(26-21)24(27)28-3/h5-14,16H,4,15H2,1-3H3
InChIKeyHSLLOWPNGNBEFT-UHFFFAOYSA-N
XLogP6.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 58974033) is methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate is CCC(C)COc1ccc(Br)cc1-c1ccccc1-c1cccc(C(=O)OC)n1.
What is the InChIKey of methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is HSLLOWPNGNBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-4-16(2)15-29-23-13-12-17(25)14-20(23)18-8-5-6-9-19(18)21-10-7-11-22(26-21)24(27)28-3/h5-14,16H,4,15H2,1-3H3.
What are the key properties of methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 454.36 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[5-bromo-2-(2-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).