2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid

C26H26FNO3 — CID 67085902

IUPAC2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid
SMILESCC1CCC(CC(=O)O)N1c1ccc(Oc2cccc(Cc3ccccc3F)c2)cc1
InChIInChI=1S/C26H26FNO3/c1-18-9-10-22(17-26(29)30)28(18)21-11-13-23(14-12-21)31-24-7-4-5-19(16-24)15-20-6-2-3-8-25(20)27/h2-8,11-14,16,18,22H,9-10,15,17H2,1H3,(H,29,30)
InChIKeyUZVXBMKAMAJYRK-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.04
Rot. Bonds7

About 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid

2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid (PubChem CID 67085902) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid
PubChem CID67085902
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid
SMILESCC1CCC(CC(=O)O)N1c1ccc(Oc2cccc(Cc3ccccc3F)c2)cc1
InChIInChI=1S/C26H26FNO3/c1-18-9-10-22(17-26(29)30)28(18)21-11-13-23(14-12-21)31-24-7-4-5-19(16-24)15-20-6-2-3-8-25(20)27/h2-8,11-14,16,18,22H,9-10,15,17H2,1H3,(H,29,30)
InChIKeyUZVXBMKAMAJYRK-UHFFFAOYSA-N
XLogP6.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid (CID 67085902) is 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid is CC1CCC(CC(=O)O)N1c1ccc(Oc2cccc(Cc3ccccc3F)c2)cc1.
What is the InChIKey of 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is UZVXBMKAMAJYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-18-9-10-22(17-26(29)30)28(18)21-11-13-23(14-12-21)31-24-7-4-5-19(16-24)15-20-6-2-3-8-25(20)27/h2-8,11-14,16,18,22H,9-10,15,17H2,1H3,(H,29,30).
What are the key properties of 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid?
2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 419.50 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).