(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid

C17H18INO5 — CID 121333593

IUPAC(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
SMILESO=Cc1noc([C@@H](CCCOCc2ccccc2)CC(=O)O)c1I
InChIInChI=1S/C17H18INO5/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/h1-3,5-6,10,13H,4,7-9,11H2,(H,21,22)/t13-/m0/s1
InChIKeyOHOPZPZEWPFMFF-ZDUSSCGKSA-N
MW443.24 g/mol
LogP3.65
Rot. Bonds10

About (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid

(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid (PubChem CID 121333593) has the molecular formula C17H18INO5 and a molecular weight of 443.24 g/mol. Its IUPAC name is (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
PubChem CID121333593
Molecular FormulaC17H18INO5
Molecular Weight443.24 g/mol
Exact Mass443.02
IUPAC Name(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
SMILESO=Cc1noc([C@@H](CCCOCc2ccccc2)CC(=O)O)c1I
InChIInChI=1S/C17H18INO5/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/h1-3,5-6,10,13H,4,7-9,11H2,(H,21,22)/t13-/m0/s1
InChIKeyOHOPZPZEWPFMFF-ZDUSSCGKSA-N
XLogP3.65
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333698
(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-[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
(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
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one
CID 135012446
5-(3-phenylmethoxypropyl)-1,2-oxazole-3-carbaldehyde
CID 134390229

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid?
The IUPAC name of (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid (CID 121333593) is (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid is O=Cc1noc([C@@H](CCCOCc2ccccc2)CC(=O)O)c1I.
What is the InChIKey of (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid?
The InChIKey is OHOPZPZEWPFMFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18INO5/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/h1-3,5-6,10,13H,4,7-9,11H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid?
(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid has a molecular weight of 443.24 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 121333593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).