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

C26H28O6 — CID 23170844

IUPAC3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid
SMILESCOc1ccc(C(=O)COc2ccc(C(=O)O)c(O)c2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H28O6/c1-31-19-4-2-18(3-5-19)21(27)14-32-22-7-6-20(25(29)30)24(28)23(22)26-11-15-8-16(12-26)10-17(9-15)13-26/h2-7,15-17,28H,8-14H2,1H3,(H,29,30)
InChIKeyQDAHTJGGKZMNBP-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.83
Rot. Bonds7

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

3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid (PubChem CID 23170844) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid
PubChem CID23170844
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid
SMILESCOc1ccc(C(=O)COc2ccc(C(=O)O)c(O)c2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H28O6/c1-31-19-4-2-18(3-5-19)21(27)14-32-22-7-6-20(25(29)30)24(28)23(22)26-11-15-8-16(12-26)10-17(9-15)13-26/h2-7,15-17,28H,8-14H2,1H3,(H,29,30)
InChIKeyQDAHTJGGKZMNBP-UHFFFAOYSA-N
XLogP4.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-adamantyl)-2-[2-(3-hydroxyphenyl)-2-oxoethoxy]benzoic acid
CID 57096581
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
CID 66755533
CID 66755533
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
CID 10225137
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 67706777
2-(2,6-difluorophenoxy)-1-(4-methoxyphenyl)ethanone
CID 78908099
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 175927118
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
CID 54535599
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid (CID 23170844) is 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid is COc1ccc(C(=O)COc2ccc(C(=O)O)c(O)c2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid?
The InChIKey is QDAHTJGGKZMNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-31-19-4-2-18(3-5-19)21(27)14-32-22-7-6-20(25(29)30)24(28)23(22)26-11-15-8-16(12-26)10-17(9-15)13-26/h2-7,15-17,28H,8-14H2,1H3,(H,29,30).
What are the key properties of 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid?
3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid has a molecular weight of 436.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-hydroxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 23170844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).