4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid

C26H25F3O5 — CID 14852499

IUPAC4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H25F3O5/c1-33-22-5-2-17(9-21(22)25-11-14-6-15(12-25)8-16(7-14)13-25)24(32)34-18-3-4-19(23(30)31)20(10-18)26(27,28)29/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,30,31)
InChIKeyOAKPXHTYJXYTFJ-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.10
Rot. Bonds5

About 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid

4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid (PubChem CID 14852499) has the molecular formula C26H25F3O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid
PubChem CID14852499
Molecular FormulaC26H25F3O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Name4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H25F3O5/c1-33-22-5-2-17(9-21(22)25-11-14-6-15(12-25)8-16(7-14)13-25)24(32)34-18-3-4-19(23(30)31)20(10-18)26(27,28)29/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,30,31)
InChIKeyOAKPXHTYJXYTFJ-UHFFFAOYSA-N
XLogP6.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid (CID 14852499) is 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid is COc1ccc(C(=O)Oc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid?
The InChIKey is OAKPXHTYJXYTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5/c1-33-22-5-2-17(9-21(22)25-11-14-6-15(12-25)8-16(7-14)13-25)24(32)34-18-3-4-19(23(30)31)20(10-18)26(27,28)29/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,30,31).
What are the key properties of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid?
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid has a molecular weight of 474.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 14852499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).