4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid

C26H25NO4 — CID 135948983

IUPAC4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)on2)cc1
InChIInChI=1S/C26H25NO4/c28-23-6-5-20(10-21(23)26-12-15-7-16(13-26)9-17(8-15)14-26)24-11-22(27-31-24)18-1-3-19(4-2-18)25(29)30/h1-6,10-11,15-17,28H,7-9,12-14H2,(H,29,30)
InChIKeyIEAOMQYXMYGSFQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.88
Rot. Bonds4

About 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid

4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid (PubChem CID 135948983) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid
PubChem CID135948983
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)on2)cc1
InChIInChI=1S/C26H25NO4/c28-23-6-5-20(10-21(23)26-12-15-7-16(13-26)9-17(8-15)14-26)24-11-22(27-31-24)18-1-3-19(4-2-18)25(29)30/h1-6,10-11,15-17,28H,7-9,12-14H2,(H,29,30)
InChIKeyIEAOMQYXMYGSFQ-UHFFFAOYSA-N
XLogP5.88
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid (CID 135948983) is 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)on2)cc1.
What is the InChIKey of 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is IEAOMQYXMYGSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c28-23-6-5-20(10-21(23)26-12-15-7-16(13-26)9-17(8-15)14-26)24-11-22(27-31-24)18-1-3-19(4-2-18)25(29)30/h1-6,10-11,15-17,28H,7-9,12-14H2,(H,29,30).
What are the key properties of 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 135948983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).