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

C18H17ClN2O3 — CID 118513816

IUPAC6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2O3/c19-14-9-10-15-16(12-14)24-18(23)21(15)17(22)20-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,20,22)
InChIKeyCXXGOFBGPSCPPY-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.83
Rot. Bonds5

About 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118513816) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118513816
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2O3/c19-14-9-10-15-16(12-14)24-18(23)21(15)17(22)20-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,20,22)
InChIKeyCXXGOFBGPSCPPY-UHFFFAOYSA-N
XLogP3.83
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.83
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 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 118513816) is 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is CXXGOFBGPSCPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-14-9-10-15-16(12-14)24-18(23)21(15)17(22)20-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,20,22).
What are the key properties of 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).