methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate

C21H16N2O3 — CID 91902843

IUPACmethyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H16N2O3/c1-25-21(24)15-10-11-18-19(13-15)23-20(22-18)14-6-5-9-17(12-14)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,22,23)
InChIKeyAMSKLOHBQOOBOL-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.81
Rot. Bonds4

About methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate

methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91902843) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91902843
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H16N2O3/c1-25-21(24)15-10-11-18-19(13-15)23-20(22-18)14-6-5-9-17(12-14)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,22,23)
InChIKeyAMSKLOHBQOOBOL-UHFFFAOYSA-N
XLogP4.81
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 91902843) is methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1.
What is the InChIKey of methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is AMSKLOHBQOOBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-25-21(24)15-10-11-18-19(13-15)23-20(22-18)14-6-5-9-17(12-14)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,22,23).
What are the key properties of methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91902843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).