N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C17H13F2N3O5 — CID 55364480

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3O5/c1-9(12-4-2-10(18)6-13(12)19)20-16(23)8-21-14-5-3-11(22(25)26)7-15(14)27-17(21)24/h2-7,9H,8H2,1H3,(H,20,23)
InChIKeySVALQRBNYSIQCQ-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.66
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55364480) has the molecular formula C17H13F2N3O5 and a molecular weight of 377.30 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID55364480
Molecular FormulaC17H13F2N3O5
Molecular Weight377.30 g/mol
Exact Mass377.08
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3O5/c1-9(12-4-2-10(18)6-13(12)19)20-16(23)8-21-14-5-3-11(22(25)26)7-15(14)27-17(21)24/h2-7,9H,8H2,1H3,(H,20,23)
InChIKeySVALQRBNYSIQCQ-UHFFFAOYSA-N
XLogP2.66
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.66
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-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60606022
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132073
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55364480) is N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CC(NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is SVALQRBNYSIQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O5/c1-9(12-4-2-10(18)6-13(12)19)20-16(23)8-21-14-5-3-11(22(25)26)7-15(14)27-17(21)24/h2-7,9H,8H2,1H3,(H,20,23).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 377.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55364480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).