3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate

C19H20N2O3 — CID 9107930

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c(C)c1
InChIInChI=1S/C19H20N2O3/c1-13-8-9-15(14(2)12-13)18(22)24-11-5-10-21-17-7-4-3-6-16(17)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)
InChIKeyBDZWHAVQPMSUQH-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.19
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate (PubChem CID 9107930) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
PubChem CID9107930
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c(C)c1
InChIInChI=1S/C19H20N2O3/c1-13-8-9-15(14(2)12-13)18(22)24-11-5-10-21-17-7-4-3-6-16(17)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)
InChIKeyBDZWHAVQPMSUQH-UHFFFAOYSA-N
XLogP3.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate (CID 9107930) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c(C)c1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate?
The InChIKey is BDZWHAVQPMSUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-8-9-15(14(2)12-13)18(22)24-11-5-10-21-17-7-4-3-6-16(17)20-19(21)23/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate has a molecular weight of 324.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate is sourced from PubChem (CID 9107930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).