3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid

C13H12INO4 — CID 114103458

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
SMILESCc1noc(C)c1COc1cc(C(=O)O)ccc1I
InChIInChI=1S/C13H12INO4/c1-7-10(8(2)19-15-7)6-18-12-5-9(13(16)17)3-4-11(12)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyLXRITNHFBYWFAH-UHFFFAOYSA-N
MW373.15 g/mol
LogP3.17
Rot. Bonds4

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid (PubChem CID 114103458) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
PubChem CID114103458
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
SMILESCc1noc(C)c1COc1cc(C(=O)O)ccc1I
InChIInChI=1S/C13H12INO4/c1-7-10(8(2)19-15-7)6-18-12-5-9(13(16)17)3-4-11(12)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyLXRITNHFBYWFAH-UHFFFAOYSA-N
XLogP3.17
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]ethanone
CID 117052461
3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 16771268
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 16771438
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338533
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-hydroxybenzoic acid
CID 10264729
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methylbenzoic acid
CID 82165950
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N,3-dimethoxy-N-methylbenzamide
CID 17465264
[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566022
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate
CID 160813893
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N'-(4-methoxybenzoyl)benzohydrazide
CID 2093118
N-tert-butyl-4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]benzamide
CID 46539748

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid (CID 114103458) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid is Cc1noc(C)c1COc1cc(C(=O)O)ccc1I.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid?
The InChIKey is LXRITNHFBYWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-7-10(8(2)19-15-7)6-18-12-5-9(13(16)17)3-4-11(12)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid has a molecular weight of 373.15 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid is sourced from PubChem (CID 114103458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).