[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate

C54H54N4O3 — CID 54201235

IUPAC[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate
SMILESCC(=O)OC(c1cccc(C)c1)c1cncn1Cc1ccc(-c2cccc(C)c2)cc1C.Cc1cccc(-c2ccc(Cn3cncc3C(O)c3cccc(C)c3)c(C)c2)c1
InChIInChI=1S/C28H28N2O2.C26H26N2O/c1-19-7-5-9-23(13-19)24-11-12-26(21(3)15-24)17-30-18-29-16-27(30)28(32-22(4)31)25-10-6-8-20(2)14-25;1-18-6-4-8-21(12-18)22-10-11-24(20(3)14-22)16-28-17-27-15-25(28)26(29)23-9-5-7-19(2)13-23/h5-16,18,28H,17H2,1-4H3;4-15,17,26,29H,16H2,1-3H3
InChIKeyPPJZVQBZPNVEET-UHFFFAOYSA-N
MW807.05 g/mol
LogP11.78
Rot. Bonds11

About [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate

[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate (PubChem CID 54201235) has the molecular formula C54H54N4O3 and a molecular weight of 807.05 g/mol. Its IUPAC name is [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate.

Molecular Properties

Compound Name[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate
PubChem CID54201235
Molecular FormulaC54H54N4O3
Molecular Weight807.05 g/mol
Exact Mass806.42
IUPAC Name[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate
SMILESCC(=O)OC(c1cccc(C)c1)c1cncn1Cc1ccc(-c2cccc(C)c2)cc1C.Cc1cccc(-c2ccc(Cn3cncc3C(O)c3cccc(C)c3)c(C)c2)c1
InChIInChI=1S/C28H28N2O2.C26H26N2O/c1-19-7-5-9-23(13-19)24-11-12-26(21(3)15-24)17-30-18-29-16-27(30)28(32-22(4)31)25-10-6-8-20(2)14-25;1-18-6-4-8-21(12-18)22-10-11-24(20(3)14-22)16-28-17-27-15-25(28)26(29)23-9-5-7-19(2)13-23/h5-16,18,28H,17H2,1-4H3;4-15,17,26,29H,16H2,1-3H3
InChIKeyPPJZVQBZPNVEET-UHFFFAOYSA-N
XLogP11.78
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate?
The IUPAC name of [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate (CID 54201235) is [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate.
What is the SMILES notation for [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate?
The canonical SMILES for [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate is CC(=O)OC(c1cccc(C)c1)c1cncn1Cc1ccc(-c2cccc(C)c2)cc1C.Cc1cccc(-c2ccc(Cn3cncc3C(O)c3cccc(C)c3)c(C)c2)c1.
What is the InChIKey of [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate?
The InChIKey is PPJZVQBZPNVEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2.C26H26N2O/c1-19-7-5-9-23(13-19)24-11-12-26(21(3)15-24)17-30-18-29-16-27(30)28(32-22(4)31)25-10-6-8-20(2)14-25;1-18-6-4-8-21(12-18)22-10-11-24(20(3)14-22)16-28-17-27-15-25(28)26(29)23-9-5-7-19(2)13-23/h5-16,18,28H,17H2,1-4H3;4-15,17,26,29H,16H2,1-3H3.
What are the key properties of [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate?
[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate has a molecular weight of 807.05 g/mol, XLogP of 11.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methanol;[[3-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]-(3-methylphenyl)methyl] acetate is sourced from PubChem (CID 54201235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).