3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate

C17H16N2O4 — CID 2685787

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1cccc(O)c1
InChIInChI=1S/C17H16N2O4/c20-13-6-3-5-12(11-13)16(21)23-10-4-9-19-15-8-2-1-7-14(15)18-17(19)22/h1-3,5-8,11,20H,4,9-10H2,(H,18,22)
InChIKeyXQNCEMPOVBPAHX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.28
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate (PubChem CID 2685787) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
PubChem CID2685787
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1cccc(O)c1
InChIInChI=1S/C17H16N2O4/c20-13-6-3-5-12(11-13)16(21)23-10-4-9-19-15-8-2-1-7-14(15)18-17(19)22/h1-3,5-8,11,20H,4,9-10H2,(H,18,22)
InChIKeyXQNCEMPOVBPAHX-UHFFFAOYSA-N
XLogP2.28
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxybenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate (CID 2685787) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate is O=C(OCCCn1c(=O)[nH]c2ccccc21)c1cccc(O)c1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate?
The InChIKey is XQNCEMPOVBPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-13-6-3-5-12(11-13)16(21)23-10-4-9-19-15-8-2-1-7-14(15)18-17(19)22/h1-3,5-8,11,20H,4,9-10H2,(H,18,22).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate has a molecular weight of 312.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate is sourced from PubChem (CID 2685787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).