1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one

C16H18INO2 — CID 11991889

IUPAC1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(I)o1
InChIInChI=1S/C16H18INO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
InChIKeyHBNOBQWWBZOFBJ-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.66
Rot. Bonds8

About 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one

1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one (PubChem CID 11991889) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one
PubChem CID11991889
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC Name1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(I)o1
InChIInChI=1S/C16H18INO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
InChIKeyHBNOBQWWBZOFBJ-UHFFFAOYSA-N
XLogP4.66
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-oxazol-2-yl)-8-(4-phenylphenyl)oct-7-en-1-one
CID 44350655
2-(7-Phenylheptanoyl)oxazole-5-carbonitrile
CID 11991895
7-Phenyl-1-(5-(trifluoromethyl)oxazol-2-yl)heptan-1-one
CID 11991896
3-(4-Phenylphenyl)-1-[5-(trifluoromethyl)-1,3-oxazol-2-yl]propan-1-one
CID 24800332
2-(3-(Biphenyl-4-yl)propanoyl)oxazole-5-carbonitrile
CID 24801560
1-(Oxazol-2-yl)-7-phenylheptan-1-one
CID 11991808
2-(7-Phenylheptanoyl)oxazole-5-carboxamide
CID 11991810
1-(5-Acetyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
CID 11991811
7-Phenyl-1-(5-(2,2,2-trifluoroacetyl)oxazol-2-yl)heptan-1-one
CID 11991812
1-(5-Methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
CID 11991888
1-(5-Chloro-1,3-oxazol-2-yl)-7-phenylheptan-1-one
CID 11991890
1-(5-Fluoro-1,3-oxazol-2-yl)-7-phenylheptan-1-one
CID 11991891

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The IUPAC name of 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one (CID 11991889) is 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one.
What is the SMILES notation for 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The canonical SMILES for 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(I)o1.
What is the InChIKey of 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The InChIKey is HBNOBQWWBZOFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2.
What are the key properties of 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one has a molecular weight of 383.23 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-1,3-oxazol-2-yl)-7-phenylheptan-1-one is sourced from PubChem (CID 11991889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).