N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline

C22H17N3O3 — CID 22829716

IUPACN-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
SMILESCNc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O3/c1-23-18-10-7-15(13-20(18)25(26)27)8-12-22-24-19-14-17(9-11-21(19)28-22)16-5-3-2-4-6-16/h2-14,23H,1H3/b12-8+
InChIKeyOWXOVNZNSKJVLK-XYOKQWHBSA-N
MW371.40 g/mol
LogP5.62
Rot. Bonds5

About N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline

N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline (PubChem CID 22829716) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
PubChem CID22829716
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC NameN-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
SMILESCNc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O3/c1-23-18-10-7-15(13-20(18)25(26)27)8-12-22-24-19-14-17(9-11-21(19)28-22)16-5-3-2-4-6-16/h2-14,23H,1H3/b12-8+
InChIKeyOWXOVNZNSKJVLK-XYOKQWHBSA-N
XLogP5.62
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 16554443
N-[4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]acetamide
CID 8860520
5-phenyl-2-[(E)-2-phenylethenyl]-1,3-benzoxazole
CID 6139123
2-[2-(3-methylphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 3914706
2-[2-(4-tert-butylphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 4222558
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
2-[2-(3-phenoxyphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 5240283
5-phenyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 6006710
4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
CID 135556563
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[(E)-2-phenylethenyl]-5-pyridin-3-yl-1,3-benzoxazole
CID 23025902
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
The IUPAC name of N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline (CID 22829716) is N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
The canonical SMILES for N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline is CNc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
The InChIKey is OWXOVNZNSKJVLK-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-23-18-10-7-15(13-20(18)25(26)27)8-12-22-24-19-14-17(9-11-21(19)28-22)16-5-3-2-4-6-16/h2-14,23H,1H3/b12-8+.
What are the key properties of N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline?
N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline has a molecular weight of 371.40 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 22829716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).