4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid

C26H30O6 — CID 10225137

IUPAC4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
SMILESCOc1ccc(C(O)COc2ccc(C(=O)O)c(O)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30O6/c1-31-24-5-2-18(23(28)14-32-19-3-4-20(25(29)30)22(27)10-19)9-21(24)26-11-15-6-16(12-26)8-17(7-15)13-26/h2-5,9-10,15-17,23,27-28H,6-8,11-14H2,1H3,(H,29,30)
InChIKeyNOZHYBIGTYJUEA-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.68
Rot. Bonds7

About 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid

4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid (PubChem CID 10225137) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
PubChem CID10225137
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
SMILESCOc1ccc(C(O)COc2ccc(C(=O)O)c(O)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30O6/c1-31-24-5-2-18(23(28)14-32-19-3-4-20(25(29)30)22(27)10-19)9-21(24)26-11-15-6-16(12-26)8-17(7-15)13-26/h2-5,9-10,15-17,23,27-28H,6-8,11-14H2,1H3,(H,29,30)
InChIKeyNOZHYBIGTYJUEA-UHFFFAOYSA-N
XLogP4.68
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid (CID 10225137) is 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid is COc1ccc(C(O)COc2ccc(C(=O)O)c(O)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid?
The InChIKey is NOZHYBIGTYJUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-31-24-5-2-18(23(28)14-32-19-3-4-20(25(29)30)22(27)10-19)9-21(24)26-11-15-6-16(12-26)8-17(7-15)13-26/h2-5,9-10,15-17,23,27-28H,6-8,11-14H2,1H3,(H,29,30).
What are the key properties of 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid?
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid has a molecular weight of 438.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 10225137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).