N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide

C20H11FI2N2O2 — CID 46495888

IUPACN-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc(I)ccc1I
InChIInChI=1S/C20H11FI2N2O2/c21-15-4-2-1-3-13(15)20-25-17-10-12(6-8-18(17)27-20)24-19(26)14-9-11(22)5-7-16(14)23/h1-10H,(H,24,26)
InChIKeyXKTNWQHMXMNADW-UHFFFAOYSA-N
MW584.13 g/mol
LogP6.10
Rot. Bonds3

About N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide

N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide (PubChem CID 46495888) has the molecular formula C20H11FI2N2O2 and a molecular weight of 584.13 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide
PubChem CID46495888
Molecular FormulaC20H11FI2N2O2
Molecular Weight584.13 g/mol
Exact Mass583.89
IUPAC NameN-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc(I)ccc1I
InChIInChI=1S/C20H11FI2N2O2/c21-15-4-2-1-3-13(15)20-25-17-10-12(6-8-18(17)27-20)24-19(26)14-9-11(22)5-7-16(14)23/h1-10H,(H,24,26)
InChIKeyXKTNWQHMXMNADW-UHFFFAOYSA-N
XLogP6.10
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 56.10
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

2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
2,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1085270
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide
CID 46495863
3,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3952497
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 23739200
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,6-dimethoxybenzamide
CID 19630286
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
CID 23793460
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3,5-dimethoxybenzamide
CID 1015782
2-fluoro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 718625
2-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-5-iodobenzamide
CID 3131494
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758
2-chloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 3112274

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide?
The IUPAC name of N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide (CID 46495888) is N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide is O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc(I)ccc1I.
What is the InChIKey of N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide?
The InChIKey is XKTNWQHMXMNADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FI2N2O2/c21-15-4-2-1-3-13(15)20-25-17-10-12(6-8-18(17)27-20)24-19(26)14-9-11(22)5-7-16(14)23/h1-10H,(H,24,26).
What are the key properties of N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide?
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide has a molecular weight of 584.13 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,5-diiodobenzamide is sourced from PubChem (CID 46495888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).