N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide

C21H14IN3O5 — CID 2297835

IUPACN-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14IN3O5/c1-29-19-7-5-12(10-17(19)25(27)28)20(26)23-15-6-8-18-16(11-15)24-21(30-18)13-3-2-4-14(22)9-13/h2-11H,1H3,(H,23,26)
InChIKeyUSJJECIXLFSOSP-UHFFFAOYSA-N
MW515.26 g/mol
LogP5.27
Rot. Bonds5

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

N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 2297835) has the molecular formula C21H14IN3O5 and a molecular weight of 515.26 g/mol. Its IUPAC name is N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
PubChem CID2297835
Molecular FormulaC21H14IN3O5
Molecular Weight515.26 g/mol
Exact Mass515.00
IUPAC NameN-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14IN3O5/c1-29-19-7-5-12(10-17(19)25(27)28)20(26)23-15-6-8-18-16(11-15)24-21(30-18)13-3-2-4-14(22)9-13/h2-11H,1H3,(H,23,26)
InChIKeyUSJJECIXLFSOSP-UHFFFAOYSA-N
XLogP5.27
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
4-methoxy-3-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1332228
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1248754
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 2297835) is N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is USJJECIXLFSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14IN3O5/c1-29-19-7-5-12(10-17(19)25(27)28)20(26)23-15-6-8-18-16(11-15)24-21(30-18)13-3-2-4-14(22)9-13/h2-11H,1H3,(H,23,26).
What are the key properties of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 515.26 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 2297835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).