N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide

C20H11ClI2N2O2 — CID 46495863

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide
SMILESO=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc(I)ccc1I
InChIInChI=1S/C20H11ClI2N2O2/c21-12-3-8-18-17(9-12)25-20(27-18)11-1-5-14(6-2-11)24-19(26)15-10-13(22)4-7-16(15)23/h1-10H,(H,24,26)
InChIKeyBHOXCGGWCWVLQM-UHFFFAOYSA-N
MW600.58 g/mol
LogP6.61
Rot. Bonds3

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

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide (PubChem CID 46495863) has the molecular formula C20H11ClI2N2O2 and a molecular weight of 600.58 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide
PubChem CID46495863
Molecular FormulaC20H11ClI2N2O2
Molecular Weight600.58 g/mol
Exact Mass599.86
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide
SMILESO=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc(I)ccc1I
InChIInChI=1S/C20H11ClI2N2O2/c21-12-3-8-18-17(9-12)25-20(27-18)11-1-5-14(6-2-11)24-19(26)15-10-13(22)4-7-16(15)23/h1-10H,(H,24,26)
InChIKeyBHOXCGGWCWVLQM-UHFFFAOYSA-N
XLogP6.61
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 56.61
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-chloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 3112274
2,5-dichloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095801
2-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-5-iodobenzamide
CID 3131494
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]-2,5-diiodobenzamide
CID 46495888
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-fluorobenzamide
CID 1205346
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17110594
2,5-dichloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095805
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17110595
2,4-dichloro-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127512
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide (CID 46495863) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide is O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc(I)ccc1I.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide?
The InChIKey is BHOXCGGWCWVLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClI2N2O2/c21-12-3-8-18-17(9-12)25-20(27-18)11-1-5-14(6-2-11)24-19(26)15-10-13(22)4-7-16(15)23/h1-10H,(H,24,26).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide has a molecular weight of 600.58 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,5-diiodobenzamide is sourced from PubChem (CID 46495863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).