2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide

C20H22N2O3 — CID 118513808

IUPAC2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H22N2O3/c23-19(22-17-13-7-8-14-18(17)25-20(22)24)21-15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2,(H,21,23)
InChIKeyXEHJYFJFVHWVMW-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.96
Rot. Bonds7

About 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide

2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118513808) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118513808
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H22N2O3/c23-19(22-17-13-7-8-14-18(17)25-20(22)24)21-15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2,(H,21,23)
InChIKeyXEHJYFJFVHWVMW-UHFFFAOYSA-N
XLogP3.96
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.96
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 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide (CID 118513808) is 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccccc21.
What is the InChIKey of 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is XEHJYFJFVHWVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(22-17-13-7-8-14-18(17)25-20(22)24)21-15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2,(H,21,23).
What are the key properties of 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).