3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid

C16H17NO5 — CID 18548803

IUPAC3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(COC3CCCCO3)no2)c1
InChIInChI=1S/C16H17NO5/c18-16(19)12-5-3-4-11(8-12)14-9-13(17-22-14)10-21-15-6-1-2-7-20-15/h3-5,8-9,15H,1-2,6-7,10H2,(H,18,19)
InChIKeyQKAQKHWPUIFCFS-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.08
Rot. Bonds5

About 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid

3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid (PubChem CID 18548803) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
PubChem CID18548803
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(COC3CCCCO3)no2)c1
InChIInChI=1S/C16H17NO5/c18-16(19)12-5-3-4-11(8-12)14-9-13(17-22-14)10-21-15-6-1-2-7-20-15/h3-5,8-9,15H,1-2,6-7,10H2,(H,18,19)
InChIKeyQKAQKHWPUIFCFS-UHFFFAOYSA-N
XLogP3.08
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
CID 18613074
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
CID 18613292
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate
CID 69486907
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
CID 18548708
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
3-(cyclopropylmethyl)-5-(oxan-2-yloxymethyl)-1,2-oxazole
CID 164718904
3-(oxan-2-yloxymethyl)-5-pentyl-1,2-oxazole
CID 66952939
[2-(oxan-2-yloxymethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 139900857
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 65390325

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid (CID 18548803) is 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2cc(COC3CCCCO3)no2)c1.
What is the InChIKey of 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is QKAQKHWPUIFCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-16(19)12-5-3-4-11(8-12)14-9-13(17-22-14)10-21-15-6-1-2-7-20-15/h3-5,8-9,15H,1-2,6-7,10H2,(H,18,19).
What are the key properties of 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid?
3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 18548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).