tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate

C27H28N2O3 — CID 15069132

IUPACtert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCOCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)32-26(30)22-10-6-5-9-21(22)20-15-13-19(14-16-20)17-29-24-12-8-7-11-23(24)28-25(29)18-31-4/h5-16H,17-18H2,1-4H3
InChIKeyAQJKOFIEPGNGOR-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15069132) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15069132
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCOCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)32-26(30)22-10-6-5-9-21(22)20-15-13-19(14-16-20)17-29-24-12-8-7-11-23(24)28-25(29)18-31-4/h5-16H,17-18H2,1-4H3
InChIKeyAQJKOFIEPGNGOR-UHFFFAOYSA-N
XLogP5.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 15069132) is tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate is COCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is AQJKOFIEPGNGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)32-26(30)22-10-6-5-9-21(22)20-15-13-19(14-16-20)17-29-24-12-8-7-11-23(24)28-25(29)18-31-4/h5-16H,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 428.53 g/mol, XLogP of 5.85, 6 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-(methoxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15069132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).