N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide

C22H17N3O5 — CID 46785895

IUPACN-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O5/c1-13-7-9-20-16(11-13)24-22(30-20)14-8-10-19(29-2)17(12-14)23-21(26)15-5-3-4-6-18(15)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyMCAAMDUJJOUUCZ-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.97
Rot. Bonds5

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

N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 46785895) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
PubChem CID46785895
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC NameN-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O5/c1-13-7-9-20-16(11-13)24-22(30-20)14-8-10-19(29-2)17(12-14)23-21(26)15-5-3-4-6-18(15)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyMCAAMDUJJOUUCZ-UHFFFAOYSA-N
XLogP4.97
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.97
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-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
2,4-dichloro-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1144216
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 3343969
2-methoxy-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4574036
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17114960
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116941
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1423465
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23961409
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide (CID 46785895) is N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide is COc1ccc(-c2nc3cc(C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is MCAAMDUJJOUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-13-7-9-20-16(11-13)24-22(30-20)14-8-10-19(29-2)17(12-14)23-21(26)15-5-3-4-6-18(15)25(27)28/h3-12H,1-2H3,(H,23,26).
What are the key properties of N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide has a molecular weight of 403.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 46785895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).