tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate

C30H32N2O6 — CID 71507572

IUPACtert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3ccc(OC(=O)OC(C)(C)C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C30H32N2O6/c1-29(2,3)37-27(33)35-22-15-11-20(12-16-22)19-32-25-10-8-7-9-24(25)31-26(32)21-13-17-23(18-14-21)36-28(34)38-30(4,5)6/h7-18H,19H2,1-6H3
InChIKeyMHMDEKMWDRQXTR-UHFFFAOYSA-N
MW516.59 g/mol
LogP7.38
Rot. Bonds5

About tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate

tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate (PubChem CID 71507572) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
PubChem CID71507572
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Nametert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3ccc(OC(=O)OC(C)(C)C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C30H32N2O6/c1-29(2,3)37-27(33)35-22-15-11-20(12-16-22)19-32-25-10-8-7-9-24(25)31-26(32)21-13-17-23(18-14-21)36-28(34)38-30(4,5)6/h7-18H,19H2,1-6H3
InChIKeyMHMDEKMWDRQXTR-UHFFFAOYSA-N
XLogP7.38
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate with MolForge

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Related Compounds

[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
CID 90644534
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
CID 110494131
tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67755920
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
CID 110494106
[4-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]phenyl] 2,2-dimethylpropanoate
CID 10133443
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
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
(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10697392
2-(3,5-dimethoxyphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 20930584
tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate (CID 71507572) is tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3ccc(OC(=O)OC(C)(C)C)cc3)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate?
The InChIKey is MHMDEKMWDRQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-29(2,3)37-27(33)35-22-15-11-20(12-16-22)19-32-25-10-8-7-9-24(25)31-26(32)21-13-17-23(18-14-21)36-28(34)38-30(4,5)6/h7-18H,19H2,1-6H3.
What are the key properties of tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate?
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate has a molecular weight of 516.59 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate is sourced from PubChem (CID 71507572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).