4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid

C25H28O4 — CID 54535599

IUPAC4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
SMILESCOc1ccc(C(O)c2ccc(C(=O)O)cc2)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H28O4/c1-29-20-6-7-21(23(26)18-2-4-19(5-3-18)24(27)28)22(11-20)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17,23,26H,8-10,12-14H2,1H3,(H,27,28)
InChIKeyYZOBTSUVSYDVGB-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.94
Rot. Bonds5

About 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid

4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid (PubChem CID 54535599) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
PubChem CID54535599
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
SMILESCOc1ccc(C(O)c2ccc(C(=O)O)cc2)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H28O4/c1-29-20-6-7-21(23(26)18-2-4-19(5-3-18)24(27)28)22(11-20)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17,23,26H,8-10,12-14H2,1H3,(H,27,28)
InChIKeyYZOBTSUVSYDVGB-UHFFFAOYSA-N
XLogP4.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid?
The IUPAC name of 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid (CID 54535599) is 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid is COc1ccc(C(O)c2ccc(C(=O)O)cc2)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid?
The InChIKey is YZOBTSUVSYDVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-29-20-6-7-21(23(26)18-2-4-19(5-3-18)24(27)28)22(11-20)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17,23,26H,8-10,12-14H2,1H3,(H,27,28).
What are the key properties of 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid?
4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 54535599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).