N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide

C23H19N3O5 — CID 1364476

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1cc2nc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)oc2cc1C
InChIInChI=1S/C23H19N3O5/c1-14-11-18-21(12-15(14)2)31-23(25-18)16-7-9-17(10-8-16)24-22(27)13-30-20-6-4-3-5-19(20)26(28)29/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyASZHKTBKWSAIFS-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.04
Rot. Bonds6

About N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 1364476) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID1364476
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1cc2nc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)oc2cc1C
InChIInChI=1S/C23H19N3O5/c1-14-11-18-21(12-15(14)2)31-23(25-18)16-7-9-17(10-8-16)24-22(27)13-30-20-6-4-3-5-19(20)26(28)29/h3-12H,13H2,1-2H3,(H,24,27)
InChIKeyASZHKTBKWSAIFS-UHFFFAOYSA-N
XLogP5.04
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.04
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-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 1256188
2-(2-nitrophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23827426
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 21214903
2-(2-chlorophenoxy)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17131987
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
2-(2,5-dimethylphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4062395
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
CID 954530
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1361277
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide (CID 1364476) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide is Cc1cc2nc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is ASZHKTBKWSAIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14-11-18-21(12-15(14)2)31-23(25-18)16-7-9-17(10-8-16)24-22(27)13-30-20-6-4-3-5-19(20)26(28)29/h3-12H,13H2,1-2H3,(H,24,27).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 417.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 1364476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).