1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride

C36H35ClN4O — CID 70133259

IUPAC1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride
SMILESCc1ccccc1-c1cccc(C(OC(c2cccc(-c3ccccc3C)c2)c2cncn2C)c2cncn2C)c1.Cl
InChIInChI=1S/C36H34N4O.ClH/c1-25-11-5-7-17-31(25)27-13-9-15-29(19-27)35(33-21-37-23-39(33)3)41-36(34-22-38-24-40(34)4)30-16-10-14-28(20-30)32-18-8-6-12-26(32)2;/h5-24,35-36H,1-4H3;1H
InChIKeyCGQUWALIQZRSRZ-UHFFFAOYSA-N
MW575.16 g/mol
LogP8.42
Rot. Bonds8

About 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride

1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride (PubChem CID 70133259) has the molecular formula C36H35ClN4O and a molecular weight of 575.16 g/mol. Its IUPAC name is 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride
PubChem CID70133259
Molecular FormulaC36H35ClN4O
Molecular Weight575.16 g/mol
Exact Mass574.25
IUPAC Name1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride
SMILESCc1ccccc1-c1cccc(C(OC(c2cccc(-c3ccccc3C)c2)c2cncn2C)c2cncn2C)c1.Cl
InChIInChI=1S/C36H34N4O.ClH/c1-25-11-5-7-17-31(25)27-13-9-15-29(19-27)35(33-21-37-23-39(33)3)41-36(34-22-38-24-40(34)4)30-16-10-14-28(20-30)32-18-8-6-12-26(32)2;/h5-24,35-36H,1-4H3;1H
InChIKeyCGQUWALIQZRSRZ-UHFFFAOYSA-N
XLogP8.42
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.16
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride (CID 70133259) is 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride is Cc1ccccc1-c1cccc(C(OC(c2cccc(-c3ccccc3C)c2)c2cncn2C)c2cncn2C)c1.Cl.
What is the InChIKey of 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride?
The InChIKey is CGQUWALIQZRSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O.ClH/c1-25-11-5-7-17-31(25)27-13-9-15-29(19-27)35(33-21-37-23-39(33)3)41-36(34-22-38-24-40(34)4)30-16-10-14-28(20-30)32-18-8-6-12-26(32)2;/h5-24,35-36H,1-4H3;1H.
What are the key properties of 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride?
1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride has a molecular weight of 575.16 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[(3-methylimidazol-4-yl)-[3-(2-methylphenyl)phenyl]methoxy]-[3-(2-methylphenyl)phenyl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 70133259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).