N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide

C18H17N3O5 — CID 118513792

IUPACN-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccc([N+](=O)[O-])cc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H17N3O5/c22-17(20-15-6-1-2-7-16(15)26-18(20)23)19-12-4-3-5-13-8-10-14(11-9-13)21(24)25/h1-2,6-11H,3-5,12H2,(H,19,22)
InChIKeyUOTWCZIHBVJPRD-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.08
Rot. Bonds6

About N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide

N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide (PubChem CID 118513792) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
PubChem CID118513792
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccc([N+](=O)[O-])cc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H17N3O5/c22-17(20-15-6-1-2-7-16(15)26-18(20)23)19-12-4-3-5-13-8-10-14(11-9-13)21(24)25/h1-2,6-11H,3-5,12H2,(H,19,22)
InChIKeyUOTWCZIHBVJPRD-UHFFFAOYSA-N
XLogP3.08
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
The IUPAC name of N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide (CID 118513792) is N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1ccc([N+](=O)[O-])cc1)n1c(=O)oc2ccccc21.
What is the InChIKey of N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
The InChIKey is UOTWCZIHBVJPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17(20-15-6-1-2-7-16(15)26-18(20)23)19-12-4-3-5-13-8-10-14(11-9-13)21(24)25/h1-2,6-11H,3-5,12H2,(H,19,22).
What are the key properties of N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide?
N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide has a molecular weight of 355.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)butyl]-2-oxo-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).