2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid

C19H23FO3 — CID 24945403

IUPAC2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid
SMILESCOC12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C19H23FO3/c1-23-18-8-12-6-14(9-18)19(11-17(21)22,15(7-12)10-18)13-2-4-16(20)5-3-13/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)
InChIKeyYHIJITNGHNTZEK-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.76
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid

2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid (PubChem CID 24945403) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid
PubChem CID24945403
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Name2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid
SMILESCOC12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C19H23FO3/c1-23-18-8-12-6-14(9-18)19(11-17(21)22,15(7-12)10-18)13-2-4-16(20)5-3-13/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)
InChIKeyYHIJITNGHNTZEK-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenyl-1-adamantanecarboxylic acid
CID 37791
2-[2-(4-Fluorophenyl)-2-adamantyl]acetic acid
CID 1475852
2-(2-phenyl-2-adamantyl)acetic Acid
CID 3604343
2-[2-(2-Phenylethyl)-2-adamantyl]acetic acid
CID 24944723
2-[5-Fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24944725
2-(4-Fluorophenyl)adamantane-2-carboxylic acid
CID 24945154
2-(2-Benzyladamantan-2-yl)acetic acid
CID 24945155
2-[2-(3-Fluorophenyl)-2-adamantyl]acetic acid
CID 24945156
2-[9-(4-Fluorophenyl)-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 24945160
2-[2-(4-Methylphenyl)-2-adamantyl]acetic acid
CID 24945236
2-[2-(4-Fluorophenyl)-4-methoxy-2-bicyclo[2.2.2]octanyl]acetic acid
CID 24945241
2-[2-(4-Fluorophenyl)-6-hydroxy-2-adamantyl]acetic acid
CID 24945402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid (CID 24945403) is 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid is COC12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid?
The InChIKey is YHIJITNGHNTZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO3/c1-23-18-8-12-6-14(9-18)19(11-17(21)22,15(7-12)10-18)13-2-4-16(20)5-3-13/h2-5,12,14-15H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid?
2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid has a molecular weight of 318.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]acetic acid is sourced from PubChem (CID 24945403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).