methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate

C27H28N2O2 — CID 175982134

IUPACmethyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate
SMILESCCCc1ccccc1-c1cc2nc(C(=O)OC)[nH]c2cc1-c1ccccc1CCC
InChIInChI=1S/C27H28N2O2/c1-4-10-18-12-6-8-14-20(18)22-16-24-25(29-26(28-24)27(30)31-3)17-23(22)21-15-9-7-13-19(21)11-5-2/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,28,29)
InChIKeyCZTHMROJPKPAJM-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.59
Rot. Bonds7

About methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate

methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate (PubChem CID 175982134) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate
PubChem CID175982134
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate
SMILESCCCc1ccccc1-c1cc2nc(C(=O)OC)[nH]c2cc1-c1ccccc1CCC
InChIInChI=1S/C27H28N2O2/c1-4-10-18-12-6-8-14-20(18)22-16-24-25(29-26(28-24)27(30)31-3)17-23(22)21-15-9-7-13-19(21)11-5-2/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,28,29)
InChIKeyCZTHMROJPKPAJM-UHFFFAOYSA-N
XLogP6.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate (CID 175982134) is methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate is CCCc1ccccc1-c1cc2nc(C(=O)OC)[nH]c2cc1-c1ccccc1CCC.
What is the InChIKey of methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate?
The InChIKey is CZTHMROJPKPAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-4-10-18-12-6-8-14-20(18)22-16-24-25(29-26(28-24)27(30)31-3)17-23(22)21-15-9-7-13-19(21)11-5-2/h6-9,12-17H,4-5,10-11H2,1-3H3,(H,28,29).
What are the key properties of methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate?
methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 175982134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).