octyl 3H-benzimidazole-5-carboxylate

C16H22N2O2 — CID 149159122

IUPACoctyl 3H-benzimidazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-6-7-10-20-16(19)13-8-9-14-15(11-13)18-12-17-14/h8-9,11-12H,2-7,10H2,1H3,(H,17,18)
InChIKeyHPBUKYDVWBGMMI-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.08
Rot. Bonds8

About octyl 3H-benzimidazole-5-carboxylate

octyl 3H-benzimidazole-5-carboxylate (PubChem CID 149159122) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is octyl 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 3H-benzimidazole-5-carboxylate
PubChem CID149159122
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameoctyl 3H-benzimidazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-6-7-10-20-16(19)13-8-9-14-15(11-13)18-12-17-14/h8-9,11-12H,2-7,10H2,1H3,(H,17,18)
InChIKeyHPBUKYDVWBGMMI-UHFFFAOYSA-N
XLogP4.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl 3-oxo-4H-quinoxaline-6-carboxylate
CID 130220799
octyl 3-chlorobenzoate
CID 527808
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
hexyl benzoate
CID 23235
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
heptyl 3,4-dichlorobenzoate
CID 122397829

Frequently Asked Questions

What is the IUPAC name of octyl 3H-benzimidazole-5-carboxylate?
The IUPAC name of octyl 3H-benzimidazole-5-carboxylate (CID 149159122) is octyl 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for octyl 3H-benzimidazole-5-carboxylate?
The canonical SMILES for octyl 3H-benzimidazole-5-carboxylate is CCCCCCCCOC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of octyl 3H-benzimidazole-5-carboxylate?
The InChIKey is HPBUKYDVWBGMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-4-5-6-7-10-20-16(19)13-8-9-14-15(11-13)18-12-17-14/h8-9,11-12H,2-7,10H2,1H3,(H,17,18).
What are the key properties of octyl 3H-benzimidazole-5-carboxylate?
octyl 3H-benzimidazole-5-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 149159122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).