2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid

C21H25FO3 — CID 22004868

IUPAC2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(CO)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C21H25FO3/c1-12(2)16-9-17(14-5-7-15(22)8-6-14)19(11-23)21(13(3)4)18(16)10-20(24)25/h5-9,12-13,23H,10-11H2,1-4H3,(H,24,25)
InChIKeyDDXAZPSLPDKRQG-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid

2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid (PubChem CID 22004868) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid
PubChem CID22004868
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(CO)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C21H25FO3/c1-12(2)16-9-17(14-5-7-15(22)8-6-14)19(11-23)21(13(3)4)18(16)10-20(24)25/h5-9,12-13,23H,10-11H2,1-4H3,(H,24,25)
InChIKeyDDXAZPSLPDKRQG-UHFFFAOYSA-N
XLogP4.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid (CID 22004868) is 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid is CC(C)c1cc(-c2ccc(F)cc2)c(CO)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid?
The InChIKey is DDXAZPSLPDKRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO3/c1-12(2)16-9-17(14-5-7-15(22)8-6-14)19(11-23)21(13(3)4)18(16)10-20(24)25/h5-9,12-13,23H,10-11H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid?
2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid has a molecular weight of 344.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3-(hydroxymethyl)-2,6-di(propan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 22004868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).