ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate

C17H15N3O3 — CID 10710001

IUPACethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C17H15N3O3/c1-2-23-17(22)11-8-6-10(7-9-11)16-19-13-5-3-4-12(15(18)21)14(13)20-16/h3-9H,2H2,1H3,(H2,18,21)(H,19,20)
InChIKeyLGNNIGBLCRQBLY-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.51
Rot. Bonds4

About ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate

ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate (PubChem CID 10710001) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate
PubChem CID10710001
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nameethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C17H15N3O3/c1-2-23-17(22)11-8-6-10(7-9-11)16-19-13-5-3-4-12(15(18)21)14(13)20-16/h3-9H,2H2,1H3,(H2,18,21)(H,19,20)
InChIKeyLGNNIGBLCRQBLY-UHFFFAOYSA-N
XLogP2.51
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate?
The IUPAC name of ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate (CID 10710001) is ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate is CCOC(=O)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1.
What is the InChIKey of ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate?
The InChIKey is LGNNIGBLCRQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-23-17(22)11-8-6-10(7-9-11)16-19-13-5-3-4-12(15(18)21)14(13)20-16/h3-9H,2H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate?
ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate has a molecular weight of 309.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoyl-1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 10710001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).