2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine

C27H29N3O6 — CID 44604780

IUPAC2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine
SMILESCOc1cc(-c2nc(-c3ncccc3C)[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H29N3O6/c1-15-9-8-10-28-22(15)27-29-23(16-11-18(31-2)25(35-6)19(12-16)32-3)24(30-27)17-13-20(33-4)26(36-7)21(14-17)34-5/h8-14H,1-7H3,(H,29,30)
InChIKeyPZIQYPAXQOJNEC-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.17
Rot. Bonds9

About 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine

2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine (PubChem CID 44604780) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine.

Molecular Properties

Compound Name2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine
PubChem CID44604780
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine
SMILESCOc1cc(-c2nc(-c3ncccc3C)[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H29N3O6/c1-15-9-8-10-28-22(15)27-29-23(16-11-18(31-2)25(35-6)19(12-16)32-3)24(30-27)17-13-20(33-4)26(36-7)21(14-17)34-5/h8-14H,1-7H3,(H,29,30)
InChIKeyPZIQYPAXQOJNEC-UHFFFAOYSA-N
XLogP5.17
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine?
The IUPAC name of 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine (CID 44604780) is 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine.
What is the SMILES notation for 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine?
The canonical SMILES for 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine is COc1cc(-c2nc(-c3ncccc3C)[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine?
The InChIKey is PZIQYPAXQOJNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-15-9-8-10-28-22(15)27-29-23(16-11-18(31-2)25(35-6)19(12-16)32-3)24(30-27)17-13-20(33-4)26(36-7)21(14-17)34-5/h8-14H,1-7H3,(H,29,30).
What are the key properties of 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine?
2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine has a molecular weight of 491.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-3-methylpyridine is sourced from PubChem (CID 44604780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).