tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate

C35H35N3O3 — CID 118072732

IUPACtert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCC(NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C35H35N3O3/c1-5-30(26-11-7-6-8-12-26)37-33(39)27-19-20-32-31(21-27)36-23-38(32)22-24-15-17-25(18-16-24)28-13-9-10-14-29(28)34(40)41-35(2,3)4/h6-21,23,30H,5,22H2,1-4H3,(H,37,39)
InChIKeyWZYHDHYTMOSXKT-UHFFFAOYSA-N
MW545.68 g/mol
LogP7.59
Rot. Bonds8

About tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 118072732) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID118072732
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Nametert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCC(NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C35H35N3O3/c1-5-30(26-11-7-6-8-12-26)37-33(39)27-19-20-32-31(21-27)36-23-38(32)22-24-15-17-25(18-16-24)28-13-9-10-14-29(28)34(40)41-35(2,3)4/h6-21,23,30H,5,22H2,1-4H3,(H,37,39)
InChIKeyWZYHDHYTMOSXKT-UHFFFAOYSA-N
XLogP7.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 118072732) is tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate is CCC(NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is WZYHDHYTMOSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-5-30(26-11-7-6-8-12-26)37-33(39)27-19-20-32-31(21-27)36-23-38(32)22-24-15-17-25(18-16-24)28-13-9-10-14-29(28)34(40)41-35(2,3)4/h6-21,23,30H,5,22H2,1-4H3,(H,37,39).
What are the key properties of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 545.68 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 118072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).