2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid

C21H21FN2O3 — CID 91455740

IUPAC2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid
SMILESCC(C)C(O)(c1ccc(CC(=O)O)c(-c2ccc(F)cc2)c1)c1cnc[nH]1
InChIInChI=1S/C21H21FN2O3/c1-13(2)21(27,19-11-23-12-24-19)16-6-3-15(9-20(25)26)18(10-16)14-4-7-17(22)8-5-14/h3-8,10-13,27H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVJUMJPYMBDLSSP-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.73
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid

2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid (PubChem CID 91455740) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid
PubChem CID91455740
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid
SMILESCC(C)C(O)(c1ccc(CC(=O)O)c(-c2ccc(F)cc2)c1)c1cnc[nH]1
InChIInChI=1S/C21H21FN2O3/c1-13(2)21(27,19-11-23-12-24-19)16-6-3-15(9-20(25)26)18(10-16)14-4-7-17(22)8-5-14/h3-8,10-13,27H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVJUMJPYMBDLSSP-UHFFFAOYSA-N
XLogP3.73
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid (CID 91455740) is 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid is CC(C)C(O)(c1ccc(CC(=O)O)c(-c2ccc(F)cc2)c1)c1cnc[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid?
The InChIKey is VJUMJPYMBDLSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-13(2)21(27,19-11-23-12-24-19)16-6-3-15(9-20(25)26)18(10-16)14-4-7-17(22)8-5-14/h3-8,10-13,27H,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid?
2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-4-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]phenyl]acetic acid is sourced from PubChem (CID 91455740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).