N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide

C22H17IN2O2 — CID 23989178

IUPACN-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)nc2c1
InChIInChI=1S/C22H17IN2O2/c1-2-14-6-11-20-19(12-14)25-22(27-20)15-7-9-18(10-8-15)24-21(26)16-4-3-5-17(23)13-16/h3-13H,2H2,1H3,(H,24,26)
InChIKeyKTPBKCNQFJVZER-UHFFFAOYSA-N
MW468.29 g/mol
LogP5.91
Rot. Bonds4

About N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide

N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide (PubChem CID 23989178) has the molecular formula C22H17IN2O2 and a molecular weight of 468.29 g/mol. Its IUPAC name is N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
PubChem CID23989178
Molecular FormulaC22H17IN2O2
Molecular Weight468.29 g/mol
Exact Mass468.03
IUPAC NameN-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)nc2c1
InChIInChI=1S/C22H17IN2O2/c1-2-14-6-11-20-19(12-14)25-22(27-20)15-7-9-18(10-8-15)24-21(26)16-4-3-5-17(23)13-16/h3-13H,2H2,1H3,(H,24,26)
InChIKeyKTPBKCNQFJVZER-UHFFFAOYSA-N
XLogP5.91
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.91
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-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbenzamide
CID 1365709
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxybenzamide
CID 1364095
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-4-carboxamide
CID 777133
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334885
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 3013323
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 2840256

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide?
The IUPAC name of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide (CID 23989178) is N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide.
What is the SMILES notation for N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide?
The canonical SMILES for N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide is CCc1ccc2oc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)nc2c1.
What is the InChIKey of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide?
The InChIKey is KTPBKCNQFJVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O2/c1-2-14-6-11-20-19(12-14)25-22(27-20)15-7-9-18(10-8-15)24-21(26)16-4-3-5-17(23)13-16/h3-13H,2H2,1H3,(H,24,26).
What are the key properties of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide?
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide has a molecular weight of 468.29 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide is sourced from PubChem (CID 23989178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).