4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid

C25H25FO5 — CID 14852517

IUPAC4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid
SMILESCOc1cc(F)c(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25FO5/c1-30-22-10-21(26)19(24(29)31-18-4-2-17(3-5-18)23(27)28)9-20(22)25-11-14-6-15(12-25)8-16(7-14)13-25/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,27,28)
InChIKeyNWZYIXRSGJKUFA-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.22
Rot. Bonds5

About 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid

4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid (PubChem CID 14852517) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid
PubChem CID14852517
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Name4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid
SMILESCOc1cc(F)c(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25FO5/c1-30-22-10-21(26)19(24(29)31-18-4-2-17(3-5-18)23(27)28)9-20(22)25-11-14-6-15(12-25)8-16(7-14)13-25/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,27,28)
InChIKeyNWZYIXRSGJKUFA-UHFFFAOYSA-N
XLogP5.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.22
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-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid?
The IUPAC name of 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid (CID 14852517) is 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid?
The canonical SMILES for 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid is COc1cc(F)c(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid?
The InChIKey is NWZYIXRSGJKUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO5/c1-30-22-10-21(26)19(24(29)31-18-4-2-17(3-5-18)23(27)28)9-20(22)25-11-14-6-15(12-25)8-16(7-14)13-25/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,27,28).
What are the key properties of 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid?
4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid has a molecular weight of 424.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 14852517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).