N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide

C23H19N3O5 — CID 1363321

IUPACN-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)cc1
InChIInChI=1S/C23H19N3O5/c1-3-30-17-10-7-15(8-11-17)23-25-19-13-16(9-12-21(19)31-23)24-22(27)18-5-4-6-20(14(18)2)26(28)29/h4-13H,3H2,1-2H3,(H,24,27)
InChIKeyJTSUBPUVUULGNP-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.36
Rot. Bonds6

About N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide

N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide (PubChem CID 1363321) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
PubChem CID1363321
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC NameN-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)cc1
InChIInChI=1S/C23H19N3O5/c1-3-30-17-10-7-15(8-11-17)23-25-19-13-16(9-12-21(19)31-23)24-22(27)18-5-4-6-20(14(18)2)26(28)29/h4-13H,3H2,1-2H3,(H,24,27)
InChIKeyJTSUBPUVUULGNP-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
CID 3116207
2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 2279203
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6134715
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
2-ethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 86768124

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide (CID 1363321) is N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide is CCOc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4C)ccc3o2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is JTSUBPUVUULGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-3-30-17-10-7-15(8-11-17)23-25-19-13-16(9-12-21(19)31-23)24-22(27)18-5-4-6-20(14(18)2)26(28)29/h4-13H,3H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide?
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 417.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1363321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).