[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate

C23H20N2O3 — CID 168554799

IUPAC[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate
SMILESCCOc1cc(-c2nc3ccccc3[nH]2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H20N2O3/c1-3-27-21-14-16(22-24-18-9-4-5-10-19(18)25-22)11-12-20(21)28-23(26)17-8-6-7-15(2)13-17/h4-14H,3H2,1-2H3,(H,24,25)
InChIKeyMNOSOFWOLCWXLY-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.16
Rot. Bonds5

About [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate

[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate (PubChem CID 168554799) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate
PubChem CID168554799
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate
SMILESCCOc1cc(-c2nc3ccccc3[nH]2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H20N2O3/c1-3-27-21-14-16(22-24-18-9-4-5-10-19(18)25-22)11-12-20(21)28-23(26)17-8-6-7-15(2)13-17/h4-14H,3H2,1-2H3,(H,24,25)
InChIKeyMNOSOFWOLCWXLY-UHFFFAOYSA-N
XLogP5.16
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-chlorobenzoate
CID 168552283
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-benzimidazole
CID 19224198
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
2-(4-ethoxy-3-prop-2-enylphenyl)-1H-benzimidazole
CID 168554555
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23773806
2-(3,4-diethoxyphenyl)-6-fluoro-1H-benzimidazole
CID 103597133
2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-1H-benzimidazole
CID 19224191
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one
CID 168555174

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate (CID 168554799) is [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate is CCOc1cc(-c2nc3ccccc3[nH]2)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate?
The InChIKey is MNOSOFWOLCWXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-3-27-21-14-16(22-24-18-9-4-5-10-19(18)25-22)11-12-20(21)28-23(26)17-8-6-7-15(2)13-17/h4-14H,3H2,1-2H3,(H,24,25).
What are the key properties of [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate?
[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate has a molecular weight of 372.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 168554799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).