4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one

C17H14INO2 — CID 11784124

IUPAC4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1(CI)Cc1ccccc1
InChIInChI=1S/C17H14INO2/c18-12-17(11-13-7-3-1-4-8-13)16(20)21-15(19-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeySEAUUPGTLIFKCK-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.41
Rot. Bonds4

About 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one

4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one (PubChem CID 11784124) has the molecular formula C17H14INO2 and a molecular weight of 391.21 g/mol. Its IUPAC name is 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one
PubChem CID11784124
Molecular FormulaC17H14INO2
Molecular Weight391.21 g/mol
Exact Mass391.01
IUPAC Name4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1(CI)Cc1ccccc1
InChIInChI=1S/C17H14INO2/c18-12-17(11-13-7-3-1-4-8-13)16(20)21-15(19-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeySEAUUPGTLIFKCK-UHFFFAOYSA-N
XLogP3.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one
CID 54401619
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
CID 102232575
(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
CID 122221427
(4R)-4-benzyl-4-[(1R)-3-oxo-3-phenyl-1-(4-phenylphenyl)propyl]-2-phenyl-1,3-oxazol-5-one
CID 135006221
methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
CID 122221428
(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one
CID 90183213
4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
CID 122222427
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232
(4S)-4-benzyl-4-[(E,1S)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
CID 102198571
(4R)-4-benzyl-4-[(1R)-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
CID 134997577

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one (CID 11784124) is 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1(CI)Cc1ccccc1.
What is the InChIKey of 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is SEAUUPGTLIFKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO2/c18-12-17(11-13-7-3-1-4-8-13)16(20)21-15(19-17)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one?
4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 391.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 11784124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).