4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C18H17BrN2O3 — CID 127038353

IUPAC4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2cccc(Br)c21
InChIInChI=1S/C18H17BrN2O3/c19-14-10-6-11-15-16(14)21(18(23)24-15)17(22)20-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H,20,22)
InChIKeyLFLZQPUTEFYZIR-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.94
Rot. Bonds5

About 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 127038353) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID127038353
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2cccc(Br)c21
InChIInChI=1S/C18H17BrN2O3/c19-14-10-6-11-15-16(14)21(18(23)24-15)17(22)20-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H,20,22)
InChIKeyLFLZQPUTEFYZIR-UHFFFAOYSA-N
XLogP3.94
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.94
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 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 127038353) is 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1ccccc1)n1c(=O)oc2cccc(Br)c21.
What is the InChIKey of 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is LFLZQPUTEFYZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c19-14-10-6-11-15-16(14)21(18(23)24-15)17(22)20-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H,20,22).
What are the key properties of 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 389.25 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 127038353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).