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

C29H32N2O3 — CID 67756422

IUPACtert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
SMILESCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H32N2O3/c1-5-6-15-27-30-24-12-8-9-13-25(24)31(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)33-28(32)34-29(2,3)4/h7-14,16-19H,5-6,15,20H2,1-4H3
InChIKeyZIKSBTUQDMFHBI-UHFFFAOYSA-N
MW456.59 g/mol
LogP7.41
Rot. Bonds7

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

tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate (PubChem CID 67756422) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
PubChem CID67756422
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Nametert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
SMILESCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H32N2O3/c1-5-6-15-27-30-24-12-8-9-13-25(24)31(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)33-28(32)34-29(2,3)4/h7-14,16-19H,5-6,15,20H2,1-4H3
InChIKeyZIKSBTUQDMFHBI-UHFFFAOYSA-N
XLogP7.41
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.41
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-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
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-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67755920
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67757411
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910181
tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67909999
[2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67910008
tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756569
tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67691849
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate (CID 67756422) is tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate is CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The InChIKey is ZIKSBTUQDMFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-5-6-15-27-30-24-12-8-9-13-25(24)31(27)20-21-16-18-22(19-17-21)23-11-7-10-14-26(23)33-28(32)34-29(2,3)4/h7-14,16-19H,5-6,15,20H2,1-4H3.
What are the key properties of tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate has a molecular weight of 456.59 g/mol, XLogP of 7.41, 7 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-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67756422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).