N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide

C25H17N3O5 — CID 4116322

IUPACN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1-c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C25H17N3O5/c29-23(15-32-21-12-6-5-11-20(21)28(30)31)26-19-10-4-3-9-18(19)25-27-24-17-8-2-1-7-16(17)13-14-22(24)33-25/h1-14H,15H2,(H,26,29)
InChIKeyVNZCIMUZFGXUNJ-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.57
Rot. Bonds6

About N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide

N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide (PubChem CID 4116322) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide
PubChem CID4116322
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC NameN-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1-c1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C25H17N3O5/c29-23(15-32-21-12-6-5-11-20(21)28(30)31)26-19-10-4-3-9-18(19)25-27-24-17-8-2-1-7-16(17)13-14-22(24)33-25/h1-14H,15H2,(H,26,29)
InChIKeyVNZCIMUZFGXUNJ-UHFFFAOYSA-N
XLogP5.57
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(4-ethylphenoxy)acetamide
CID 4162478
N-(2-hydroxynaphthalen-1-yl)-2-(2-nitrophenoxy)acetamide
CID 8797293
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-iodobenzamide
CID 4188409
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 21214903
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 1256188
2-(2-nitrophenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130922
N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide
CID 4560277
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 1364476
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228

Frequently Asked Questions

What is the IUPAC name of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide (CID 4116322) is N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1-c1nc2c(ccc3ccccc32)o1.
What is the InChIKey of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is VNZCIMUZFGXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5/c29-23(15-32-21-12-6-5-11-20(21)28(30)31)26-19-10-4-3-9-18(19)25-27-24-17-8-2-1-7-16(17)13-14-22(24)33-25/h1-14H,15H2,(H,26,29).
What are the key properties of N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide?
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 439.43 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 4116322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).