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

C25H25FO5 — CID 10224185

IUPAC4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25FO5/c1-30-22-5-2-17(24(29)31-18-3-4-19(23(27)28)21(26)10-18)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)
InChIKeyFOPIYYAIJQMRLZ-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.22
Rot. Bonds5

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

4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid (PubChem CID 10224185) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
PubChem CID10224185
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Name4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)c(F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H25FO5/c1-30-22-5-2-17(24(29)31-18-3-4-19(23(27)28)21(26)10-18)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)
InChIKeyFOPIYYAIJQMRLZ-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'}

Analyze 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
CID 101356326
CID 66755533
CID 66755533
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
CID 10225137
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
CID 67832924
4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
CID 67506832
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
CID 67645530
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid (CID 10224185) is 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid is COc1ccc(C(=O)Oc2ccc(C(=O)O)c(F)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid?
The InChIKey is FOPIYYAIJQMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO5/c1-30-22-5-2-17(24(29)31-18-3-4-19(23(27)28)21(26)10-18)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-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid?
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic 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-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid is sourced from PubChem (CID 10224185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).