4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole

C17H14INO — CID 57434504

IUPAC4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole
SMILESCc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1
InChIInChI=1S/C17H14INO/c1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyBNCNAQNTIYCMGB-UHFFFAOYSA-N
MW375.21 g/mol
LogP5.25
Rot. Bonds3

About 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole

4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole (PubChem CID 57434504) has the molecular formula C17H14INO and a molecular weight of 375.21 g/mol. Its IUPAC name is 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole
PubChem CID57434504
Molecular FormulaC17H14INO
Molecular Weight375.21 g/mol
Exact Mass375.01
IUPAC Name4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole
SMILESCc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1
InChIInChI=1S/C17H14INO/c1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyBNCNAQNTIYCMGB-UHFFFAOYSA-N
XLogP5.25
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.21
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
CID 68617677
4-(iodomethyl)-2-(2-methoxyphenyl)-5-phenyl-1,3-oxazole
CID 174479786
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 69344064
2,5-diphenyl-4-prop-2-enyl-1,3-oxazole
CID 10869047
[5-(4-methylphenyl)-2-phenyl-1,3-oxazol-4-yl]-phenylmethanol
CID 57342816
chloro-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-triphenyl-λ5-phosphane
CID 140519078
5-methyl-2,6-diphenyl-1,3-oxazin-4-one
CID 13028435
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl-triphenylphosphanium
CID 24742720
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetaldehyde
CID 18984662
4-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2,4-dimethylpentan-2-ol
CID 142115095
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
CID 24742719

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole?
The IUPAC name of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole (CID 57434504) is 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole.
What is the SMILES notation for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole?
The canonical SMILES for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole is Cc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1.
What is the InChIKey of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole?
The InChIKey is BNCNAQNTIYCMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO/c1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole?
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole has a molecular weight of 375.21 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole is sourced from PubChem (CID 57434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).