N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide

C22H17IN2O3 — CID 135700294

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cccc(I)c4)cc3O)oc2cc1C
InChIInChI=1S/C22H17IN2O3/c1-12-8-18-20(9-13(12)2)28-22(25-18)17-7-6-16(11-19(17)26)24-21(27)14-4-3-5-15(23)10-14/h3-11,26H,1-2H3,(H,24,27)
InChIKeyFABPNZKPPZFLRH-UHFFFAOYSA-N
MW484.29 g/mol
LogP5.67
Rot. Bonds3

About N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide (PubChem CID 135700294) has the molecular formula C22H17IN2O3 and a molecular weight of 484.29 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
PubChem CID135700294
Molecular FormulaC22H17IN2O3
Molecular Weight484.29 g/mol
Exact Mass484.03
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cccc(I)c4)cc3O)oc2cc1C
InChIInChI=1S/C22H17IN2O3/c1-12-8-18-20(9-13(12)2)28-22(25-18)17-7-6-16(11-19(17)26)24-21(27)14-4-3-5-15(23)10-14/h3-11,26H,1-2H3,(H,24,27)
InChIKeyFABPNZKPPZFLRH-UHFFFAOYSA-N
XLogP5.67
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.29
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide 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

3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 17362639
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 135812260
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide
CID 135579943
3-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-ethoxybenzamide
CID 135698032
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
CID 135670461
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 3127993
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
CID 135681250
2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
CID 3117254
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 23989178

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide (CID 135700294) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide is Cc1cc2nc(-c3ccc(NC(=O)c4cccc(I)c4)cc3O)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide?
The InChIKey is FABPNZKPPZFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O3/c1-12-8-18-20(9-13(12)2)28-22(25-18)17-7-6-16(11-19(17)26)24-21(27)14-4-3-5-15(23)10-14/h3-11,26H,1-2H3,(H,24,27).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide has a molecular weight of 484.29 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide is sourced from PubChem (CID 135700294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).