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

C22H16ClIN2O2 — CID 3117254

IUPAC2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
SMILESCc1cc2nc(-c3cccc(NC(=O)c4cc(I)ccc4Cl)c3)oc2cc1C
InChIInChI=1S/C22H16ClIN2O2/c1-12-8-19-20(9-13(12)2)28-22(26-19)14-4-3-5-16(10-14)25-21(27)17-11-15(24)6-7-18(17)23/h3-11H,1-2H3,(H,25,27)
InChIKeySFJFMXHOEXUCIJ-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.62
Rot. Bonds3

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

2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide (PubChem CID 3117254) has the molecular formula C22H16ClIN2O2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
PubChem CID3117254
Molecular FormulaC22H16ClIN2O2
Molecular Weight502.74 g/mol
Exact Mass501.99
IUPAC Name2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
SMILESCc1cc2nc(-c3cccc(NC(=O)c4cc(I)ccc4Cl)c3)oc2cc1C
InChIInChI=1S/C22H16ClIN2O2/c1-12-8-19-20(9-13(12)2)28-22(26-19)14-4-3-5-16(10-14)25-21(27)17-11-15(24)6-7-18(17)23/h3-11H,1-2H3,(H,25,27)
InChIKeySFJFMXHOEXUCIJ-UHFFFAOYSA-N
XLogP6.62
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 881883
2-chloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 3112274
5-bromo-2-chloro-N-[2-chloro-5-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2173612
3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17318757
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 9185246
2,3-dichloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2282158
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
CID 1116351
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17162616
2-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3309852
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide (CID 3117254) is 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide is Cc1cc2nc(-c3cccc(NC(=O)c4cc(I)ccc4Cl)c3)oc2cc1C.
What is the InChIKey of 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide?
The InChIKey is SFJFMXHOEXUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClIN2O2/c1-12-8-19-20(9-13(12)2)28-22(26-19)14-4-3-5-16(10-14)25-21(27)17-11-15(24)6-7-18(17)23/h3-11H,1-2H3,(H,25,27).
What are the key properties of 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide?
2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide has a molecular weight of 502.74 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide is sourced from PubChem (CID 3117254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).