tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate

C25H23ClN2O3 — CID 67755920

IUPACtert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccccc1-c1ccc(Cn2c(Cl)nc3ccccc32)cc1
InChIInChI=1S/C25H23ClN2O3/c1-25(2,3)31-24(29)30-22-11-7-4-8-19(22)18-14-12-17(13-15-18)16-28-21-10-6-5-9-20(21)27-23(28)26/h4-15H,16H2,1-3H3
InChIKeyRIDJZFURLQFRJA-UHFFFAOYSA-N
MW434.92 g/mol
LogP6.72
Rot. Bonds4

About tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate (PubChem CID 67755920) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
PubChem CID67755920
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Nametert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccccc1-c1ccc(Cn2c(Cl)nc3ccccc32)cc1
InChIInChI=1S/C25H23ClN2O3/c1-25(2,3)31-24(29)30-22-11-7-4-8-19(22)18-14-12-17(13-15-18)16-28-21-10-6-5-9-20(21)27-23(28)26/h4-15H,16H2,1-3H3
InChIKeyRIDJZFURLQFRJA-UHFFFAOYSA-N
XLogP6.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756569
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67755867
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 69115483
tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756829
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl [2-[4-[[2-(cyclohexylmethyl)-5,6-dimethoxybenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755969
tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910163
tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate
CID 67910099

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate (CID 67755920) is tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccccc1-c1ccc(Cn2c(Cl)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The InChIKey is RIDJZFURLQFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-25(2,3)31-24(29)30-22-11-7-4-8-19(22)18-14-12-17(13-15-18)16-28-21-10-6-5-9-20(21)27-23(28)26/h4-15H,16H2,1-3H3.
What are the key properties of tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate has a molecular weight of 434.92 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).