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

C18H17N3O5 — CID 118513794

IUPAC5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H17N3O5/c22-17(19-11-5-4-8-13-6-2-1-3-7-13)20-15-12-14(21(24)25)9-10-16(15)26-18(20)23/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,19,22)
InChIKeyZVMODDKUBIKYMJ-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.08
Rot. Bonds6

About 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118513794) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118513794
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H17N3O5/c22-17(19-11-5-4-8-13-6-2-1-3-7-13)20-15-12-14(21(24)25)9-10-16(15)26-18(20)23/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,19,22)
InChIKeyZVMODDKUBIKYMJ-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'}

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Related Compounds

5-(2-fluorophenyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118518775
6-fluoro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513804
2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide
CID 162613230
2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
CID 155522026
6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155546788
2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239
2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513796
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylpropyl)propanamide
CID 27844689

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 118513794) is 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is ZVMODDKUBIKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17(19-11-5-4-8-13-6-2-1-3-7-13)20-15-12-14(21(24)25)9-10-16(15)26-18(20)23/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,19,22).
What are the key properties of 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
5-nitro-2-oxo-N-(4-phenylbutyl)-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 5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118513794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).