2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile

C23H16F2N2O2 — CID 176906677

IUPAC2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CC1c2ccccc2C(=O)N1Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C23H16F2N2O2/c24-19-9-14(10-20(25)22(19)28)13-27-21(11-15-5-1-2-6-16(15)12-26)17-7-3-4-8-18(17)23(27)29/h1-10,21,28H,11,13H2
InChIKeyVKGKNKAFBPAJJG-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.48
Rot. Bonds4

About 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile

2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile (PubChem CID 176906677) has the molecular formula C23H16F2N2O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile
PubChem CID176906677
Molecular FormulaC23H16F2N2O2
Molecular Weight390.39 g/mol
Exact Mass390.12
IUPAC Name2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CC1c2ccccc2C(=O)N1Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C23H16F2N2O2/c24-19-9-14(10-20(25)22(19)28)13-27-21(11-15-5-1-2-6-16(15)12-26)17-7-3-4-8-18(17)23(27)29/h1-10,21,28H,11,13H2
InChIKeyVKGKNKAFBPAJJG-UHFFFAOYSA-N
XLogP4.48
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile (CID 176906677) is 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile is N#Cc1ccccc1CC1c2ccccc2C(=O)N1Cc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile?
The InChIKey is VKGKNKAFBPAJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2/c24-19-9-14(10-20(25)22(19)28)13-27-21(11-15-5-1-2-6-16(15)12-26)17-7-3-4-8-18(17)23(27)29/h1-10,21,28H,11,13H2.
What are the key properties of 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile?
2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile has a molecular weight of 390.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-difluoro-4-hydroxyphenyl)methyl]-3-oxo-1H-isoindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 176906677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).