N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide

C23H19N3O5 — CID 1364307

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O5/c1-3-30-21-11-10-15(13-19(21)26(28)29)22(27)24-18-12-16(9-8-14(18)2)23-25-17-6-4-5-7-20(17)31-23/h4-13H,3H2,1-2H3,(H,24,27)
InChIKeyVYOKWXVWCNINSV-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.36
Rot. Bonds6

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

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 1364307) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
PubChem CID1364307
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O5/c1-3-30-21-11-10-15(13-19(21)26(28)29)22(27)24-18-12-16(9-8-14(18)2)23-25-17-6-4-5-7-20(17)31-23/h4-13H,3H2,1-2H3,(H,24,27)
InChIKeyVYOKWXVWCNINSV-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-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4680727
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112179
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-(trifluoromethyl)benzamide
CID 166495106
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
CID 3777798
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
CID 17093048
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide (CID 1364307) is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is VYOKWXVWCNINSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-3-30-21-11-10-15(13-19(21)26(28)29)22(27)24-18-12-16(9-8-14(18)2)23-25-17-6-4-5-7-20(17)31-23/h4-13H,3H2,1-2H3,(H,24,27).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide?
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-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-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 1364307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).