5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine

C27H28ClN3O2 — CID 118134558

IUPAC5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine
SMILESCOc1ccc(-c2cnc(-c3ccc(-c4cnc(OCC(C)(C)C)cc4C)cc3Cl)[nH]2)cc1
InChIInChI=1S/C27H28ClN3O2/c1-17-12-25(33-16-27(2,3)4)29-14-22(17)19-8-11-21(23(28)13-19)26-30-15-24(31-26)18-6-9-20(32-5)10-7-18/h6-15H,16H2,1-5H3,(H,30,31)
InChIKeyIHGXBMRNONDBDQ-UHFFFAOYSA-N
MW461.99 g/mol
LogP7.20
Rot. Bonds6

About 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine

5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine (PubChem CID 118134558) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine.

Molecular Properties

Compound Name5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine
PubChem CID118134558
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine
SMILESCOc1ccc(-c2cnc(-c3ccc(-c4cnc(OCC(C)(C)C)cc4C)cc3Cl)[nH]2)cc1
InChIInChI=1S/C27H28ClN3O2/c1-17-12-25(33-16-27(2,3)4)29-14-22(17)19-8-11-21(23(28)13-19)26-30-15-24(31-26)18-6-9-20(32-5)10-7-18/h6-15H,16H2,1-5H3,(H,30,31)
InChIKeyIHGXBMRNONDBDQ-UHFFFAOYSA-N
XLogP7.20
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine?
The IUPAC name of 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine (CID 118134558) is 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine.
What is the SMILES notation for 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine?
The canonical SMILES for 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine is COc1ccc(-c2cnc(-c3ccc(-c4cnc(OCC(C)(C)C)cc4C)cc3Cl)[nH]2)cc1.
What is the InChIKey of 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine?
The InChIKey is IHGXBMRNONDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-17-12-25(33-16-27(2,3)4)29-14-22(17)19-8-11-21(23(28)13-19)26-30-15-24(31-26)18-6-9-20(32-5)10-7-18/h6-15H,16H2,1-5H3,(H,30,31).
What are the key properties of 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine?
5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine has a molecular weight of 461.99 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-(2,2-dimethylpropoxy)-4-methylpyridine is sourced from PubChem (CID 118134558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).