3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate

C19H20N2O3 — CID 16523706

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1
InChIInChI=1S/C19H20N2O3/c1-13-10-14(2)12-15(11-13)18(22)24-9-5-8-21-17-7-4-3-6-16(17)20-19(21)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,23)
InChIKeyCCMGQPNQTCKOJG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.19
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate (PubChem CID 16523706) 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 3,5-dimethylbenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
PubChem CID16523706
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1
InChIInChI=1S/C19H20N2O3/c1-13-10-14(2)12-15(11-13)18(22)24-9-5-8-21-17-7-4-3-6-16(17)20-19(21)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,23)
InChIKeyCCMGQPNQTCKOJG-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 3,5-dimethylbenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate (CID 16523706) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate?
The InChIKey is CCMGQPNQTCKOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-10-14(2)12-15(11-13)18(22)24-9-5-8-21-17-7-4-3-6-16(17)20-19(21)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,23).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-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 3,5-dimethylbenzoate is sourced from PubChem (CID 16523706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).