3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid

C27H24FNO4 — CID 53390520

IUPAC3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1
InChIInChI=1S/C27H24FNO4/c28-22-12-19(11-20(13-22)27(31)32)18-5-3-4-17(10-18)16-33-24-8-9-25-21(14-24)15-29(26(25)30)23-6-1-2-7-23/h3-5,8-14,23H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyJHBVDFXAWLGDRG-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.67
Rot. Bonds6

About 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid

3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid (PubChem CID 53390520) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
PubChem CID53390520
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1
InChIInChI=1S/C27H24FNO4/c28-22-12-19(11-20(13-22)27(31)32)18-5-3-4-17(10-18)16-33-24-8-9-25-21(14-24)15-29(26(25)30)23-6-1-2-7-23/h3-5,8-14,23H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyJHBVDFXAWLGDRG-UHFFFAOYSA-N
XLogP5.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid (CID 53390520) is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid?
The InChIKey is JHBVDFXAWLGDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-22-12-19(11-20(13-22)27(31)32)18-5-3-4-17(10-18)16-33-24-8-9-25-21(14-24)15-29(26(25)30)23-6-1-2-7-23/h3-5,8-14,23H,1-2,6-7,15-16H2,(H,31,32).
What are the key properties of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid?
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid has a molecular weight of 445.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 53390520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).