4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid

C25H26O5 — CID 57096581

IUPAC4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)O)c1cccc(O)c1
InChIInChI=1S/C25H26O5/c26-20-3-1-2-18(9-20)22(27)14-30-23-10-19(4-5-21(23)24(28)29)25-11-15-6-16(12-25)8-17(7-15)13-25/h1-5,9-10,15-17,26H,6-8,11-14H2,(H,28,29)
InChIKeyYXKREBVSBDXEDI-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.82
Rot. Bonds6

About 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid

4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid (PubChem CID 57096581) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid
PubChem CID57096581
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)O)c1cccc(O)c1
InChIInChI=1S/C25H26O5/c26-20-3-1-2-18(9-20)22(27)14-30-23-10-19(4-5-21(23)24(28)29)25-11-15-6-16(12-25)8-17(7-15)13-25/h1-5,9-10,15-17,26H,6-8,11-14H2,(H,28,29)
InChIKeyYXKREBVSBDXEDI-UHFFFAOYSA-N
XLogP4.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid (CID 57096581) is 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid is O=C(COc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)O)c1cccc(O)c1.
What is the InChIKey of 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid?
The InChIKey is YXKREBVSBDXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c26-20-3-1-2-18(9-20)22(27)14-30-23-10-19(4-5-21(23)24(28)29)25-11-15-6-16(12-25)8-17(7-15)13-25/h1-5,9-10,15-17,26H,6-8,11-14H2,(H,28,29).
What are the key properties of 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid?
4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 57096581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).