2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid

C22H21F2NO3 — CID 123666426

IUPAC2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid
SMILESO=C(O)C(c1ccc(Cn2cc3cc(F)c(F)cc3c2O)cc1)C1CCCC1
InChIInChI=1S/C22H21F2NO3/c23-18-9-16-12-25(21(26)17(16)10-19(18)24)11-13-5-7-15(8-6-13)20(22(27)28)14-3-1-2-4-14/h5-10,12,14,20,26H,1-4,11H2,(H,27,28)
InChIKeyMKANSUSYQYYHPL-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.03
Rot. Bonds5

About 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid

2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid (PubChem CID 123666426) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid
PubChem CID123666426
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid
SMILESO=C(O)C(c1ccc(Cn2cc3cc(F)c(F)cc3c2O)cc1)C1CCCC1
InChIInChI=1S/C22H21F2NO3/c23-18-9-16-12-25(21(26)17(16)10-19(18)24)11-13-5-7-15(8-6-13)20(22(27)28)14-3-1-2-4-14/h5-10,12,14,20,26H,1-4,11H2,(H,27,28)
InChIKeyMKANSUSYQYYHPL-UHFFFAOYSA-N
XLogP5.03
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
2-[(4-Fluorophenyl)methyl]-7-iodoisoindol-1-ol
CID 90733817
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
2-[3-(2,4-Difluorophenyl)propyl]isoindol-1-ol
CID 90794714
2-Benzyl-6-fluoroisoindol-1-ol
CID 90795823
2-[3-[3-(Trifluoromethyl)phenyl]propyl]isoindol-1-ol
CID 90805338
2-(Cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90838048
4-[(5-Fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile
CID 90838411
5-Fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90878820
5-Fluoro-7-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90893129
2-[(4-Fluorophenyl)methyl]isoindol-1-ol
CID 90979896
2-(Cyclopropylmethyl)-5-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90989628

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid (CID 123666426) is 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid is O=C(O)C(c1ccc(Cn2cc3cc(F)c(F)cc3c2O)cc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid?
The InChIKey is MKANSUSYQYYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c23-18-9-16-12-25(21(26)17(16)10-19(18)24)11-13-5-7-15(8-6-13)20(22(27)28)14-3-1-2-4-14/h5-10,12,14,20,26H,1-4,11H2,(H,27,28).
What are the key properties of 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid?
2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid has a molecular weight of 385.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 123666426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).