[2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate

C28H30N2O2 — CID 70690156

IUPAC[2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C28H30N2O2/c1-19(2)17-22-13-15-23(16-14-22)20(3)28-29-25-10-6-7-11-26(25)30(28)18-24-9-5-8-12-27(24)32-21(4)31/h5-16,19-20H,17-18H2,1-4H3
InChIKeyAIHJGPRVDUEPDV-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.36
Rot. Bonds7

About [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate

[2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate (PubChem CID 70690156) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate
PubChem CID70690156
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name[2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C28H30N2O2/c1-19(2)17-22-13-15-23(16-14-22)20(3)28-29-25-10-6-7-11-26(25)30(28)18-24-9-5-8-12-27(24)32-21(4)31/h5-16,19-20H,17-18H2,1-4H3
InChIKeyAIHJGPRVDUEPDV-UHFFFAOYSA-N
XLogP6.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate?
The IUPAC name of [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate (CID 70690156) is [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate is CC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21.
What is the InChIKey of [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate?
The InChIKey is AIHJGPRVDUEPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-19(2)17-22-13-15-23(16-14-22)20(3)28-29-25-10-6-7-11-26(25)30(28)18-24-9-5-8-12-27(24)32-21(4)31/h5-16,19-20H,17-18H2,1-4H3.
What are the key properties of [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate?
[2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate has a molecular weight of 426.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 70690156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).