3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid

C17H20INO5 — CID 121333698

IUPAC3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
SMILESO=C(O)CC(CCCOCc1ccccc1)c1onc(CO)c1I
InChIInChI=1S/C17H20INO5/c18-16-14(10-20)19-24-17(16)13(9-15(21)22)7-4-8-23-11-12-5-2-1-3-6-12/h1-3,5-6,13,20H,4,7-11H2,(H,21,22)
InChIKeyDXAQITOIPCGSFJ-UHFFFAOYSA-N
MW445.25 g/mol
LogP3.33
Rot. Bonds10

About 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid

3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid (PubChem CID 121333698) has the molecular formula C17H20INO5 and a molecular weight of 445.25 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
PubChem CID121333698
Molecular FormulaC17H20INO5
Molecular Weight445.25 g/mol
Exact Mass445.04
IUPAC Name3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
SMILESO=C(O)CC(CCCOCc1ccccc1)c1onc(CO)c1I
InChIInChI=1S/C17H20INO5/c18-16-14(10-20)19-24-17(16)13(9-15(21)22)7-4-8-23-11-12-5-2-1-3-6-12/h1-3,5-6,13,20H,4,7-11H2,(H,21,22)
InChIKeyDXAQITOIPCGSFJ-UHFFFAOYSA-N
XLogP3.33
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
CID 121333593
(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333668
tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 121340131
(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333684
(3S)-3-ethynyl-6-phenylmethoxyhexanoic acid
CID 121333519
(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
CID 121333575
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid (CID 121333698) is 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid is O=C(O)CC(CCCOCc1ccccc1)c1onc(CO)c1I.
What is the InChIKey of 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The InChIKey is DXAQITOIPCGSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO5/c18-16-14(10-20)19-24-17(16)13(9-15(21)22)7-4-8-23-11-12-5-2-1-3-6-12/h1-3,5-6,13,20H,4,7-11H2,(H,21,22).
What are the key properties of 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid has a molecular weight of 445.25 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 121333698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).