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

C22H17N3O5 — CID 1100251

IUPACN-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
SMILESCOc1cccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)c1
InChIInChI=1S/C22H17N3O5/c1-13-10-14(6-8-19(13)25(27)28)21(26)23-16-7-9-20-18(12-16)24-22(30-20)15-4-3-5-17(11-15)29-2/h3-12H,1-2H3,(H,23,26)
InChIKeyCBNHXNIIKTVCLM-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.97
Rot. Bonds5

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

N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (PubChem CID 1100251) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
PubChem CID1100251
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC NameN-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
SMILESCOc1cccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)c1
InChIInChI=1S/C22H17N3O5/c1-13-10-14(6-8-19(13)25(27)28)21(26)23-16-7-9-20-18(12-16)24-22(30-20)15-4-3-5-17(11-15)29-2/h3-12H,1-2H3,(H,23,26)
InChIKeyCBNHXNIIKTVCLM-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-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1097786
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 2279203
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
4-butan-2-yloxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092655
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 4665629

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide (CID 1100251) is N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is COc1cccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is CBNHXNIIKTVCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-13-10-14(6-8-19(13)25(27)28)21(26)23-16-7-9-20-18(12-16)24-22(30-20)15-4-3-5-17(11-15)29-2/h3-12H,1-2H3,(H,23,26).
What are the key properties of N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide?
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-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-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 1100251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).