N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide

C21H14ClIN2O2 — CID 2285383

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
SMILESCc1c(NC(=O)c2cc(I)ccc2Cl)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H14ClIN2O2/c1-12-14(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-20(26)15-11-13(23)9-10-16(15)22/h2-11H,1H3,(H,24,26)
InChIKeyLZBKORBBKKMKSG-UHFFFAOYSA-N
MW488.71 g/mol
LogP6.31
Rot. Bonds3

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

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide (PubChem CID 2285383) has the molecular formula C21H14ClIN2O2 and a molecular weight of 488.71 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
PubChem CID2285383
Molecular FormulaC21H14ClIN2O2
Molecular Weight488.71 g/mol
Exact Mass487.98
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
SMILESCc1c(NC(=O)c2cc(I)ccc2Cl)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C21H14ClIN2O2/c1-12-14(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-20(26)15-11-13(23)9-10-16(15)22/h2-11H,1H3,(H,24,26)
InChIKeyLZBKORBBKKMKSG-UHFFFAOYSA-N
XLogP6.31
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.31
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-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3532031
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 1018550
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2953604
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
CID 3117254
3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 2911857
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 23739200

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide (CID 2285383) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide is Cc1c(NC(=O)c2cc(I)ccc2Cl)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
The InChIKey is LZBKORBBKKMKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClIN2O2/c1-12-14(21-25-18-6-2-3-8-19(18)27-21)5-4-7-17(12)24-20(26)15-11-13(23)9-10-16(15)22/h2-11H,1H3,(H,24,26).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide has a molecular weight of 488.71 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide is sourced from PubChem (CID 2285383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).