methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate

C26H24N2O3 — CID 15546115

IUPACmethyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
SMILESCCCc1nc2cc(C(=O)c3ccccc3)ccc2n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H24N2O3/c1-3-7-24-27-22-16-21(25(29)19-8-5-4-6-9-19)14-15-23(22)28(24)17-18-10-12-20(13-11-18)26(30)31-2/h4-6,8-16H,3,7,17H2,1-2H3
InChIKeyBMXMLOOCNUVAPR-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.05
Rot. Bonds7

About methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate

methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate (PubChem CID 15546115) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
PubChem CID15546115
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Namemethyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
SMILESCCCc1nc2cc(C(=O)c3ccccc3)ccc2n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H24N2O3/c1-3-7-24-27-22-16-21(25(29)19-8-5-4-6-9-19)14-15-23(22)28(24)17-18-10-12-20(13-11-18)26(30)31-2/h4-6,8-16H,3,7,17H2,1-2H3
InChIKeyBMXMLOOCNUVAPR-UHFFFAOYSA-N
XLogP5.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate
CID 15546117
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 15546114
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-benzyl-2-propylbenzimidazole
CID 764560
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102920
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
CID 67276827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate (CID 15546115) is methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate is CCCc1nc2cc(C(=O)c3ccccc3)ccc2n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate?
The InChIKey is BMXMLOOCNUVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-3-7-24-27-22-16-21(25(29)19-8-5-4-6-9-19)14-15-23(22)28(24)17-18-10-12-20(13-11-18)26(30)31-2/h4-6,8-16H,3,7,17H2,1-2H3.
What are the key properties of methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate?
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate has a molecular weight of 412.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 15546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).