5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine

C28H25BrN2O — CID 156852628

IUPAC5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
SMILESCCCOc1ccccc1-c1ncc(-c2ncc(Br)cc2/C=C/c2ccccc2)cc1C
InChIInChI=1S/C28H25BrN2O/c1-3-15-32-26-12-8-7-11-25(26)27-20(2)16-23(18-30-27)28-22(17-24(29)19-31-28)14-13-21-9-5-4-6-10-21/h4-14,16-19H,3,15H2,1-2H3/b14-13+
InChIKeyQEWIBELPVNDKIL-BUHFOSPRSA-N
MW485.43 g/mol
LogP7.84
Rot. Bonds7

About 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine

5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine (PubChem CID 156852628) has the molecular formula C28H25BrN2O and a molecular weight of 485.43 g/mol. Its IUPAC name is 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
PubChem CID156852628
Molecular FormulaC28H25BrN2O
Molecular Weight485.43 g/mol
Exact Mass484.12
IUPAC Name5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
SMILESCCCOc1ccccc1-c1ncc(-c2ncc(Br)cc2/C=C/c2ccccc2)cc1C
InChIInChI=1S/C28H25BrN2O/c1-3-15-32-26-12-8-7-11-25(26)27-20(2)16-23(18-30-27)28-22(17-24(29)19-31-28)14-13-21-9-5-4-6-10-21/h4-14,16-19H,3,15H2,1-2H3/b14-13+
InChIKeyQEWIBELPVNDKIL-BUHFOSPRSA-N
XLogP7.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
The IUPAC name of 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine (CID 156852628) is 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine.
What is the SMILES notation for 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
The canonical SMILES for 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine is CCCOc1ccccc1-c1ncc(-c2ncc(Br)cc2/C=C/c2ccccc2)cc1C.
What is the InChIKey of 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
The InChIKey is QEWIBELPVNDKIL-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H25BrN2O/c1-3-15-32-26-12-8-7-11-25(26)27-20(2)16-23(18-30-27)28-22(17-24(29)19-31-28)14-13-21-9-5-4-6-10-21/h4-14,16-19H,3,15H2,1-2H3/b14-13+.
What are the key properties of 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine has a molecular weight of 485.43 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine is sourced from PubChem (CID 156852628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).