4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile

C22H15BrN2O3 — CID 135152130

IUPAC4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2coc(Cn3cc4ccc(Br)cc4c3)cc2=O)cc1
InChIInChI=1S/C22H15BrN2O3/c23-19-6-5-17-10-25(11-18(17)7-19)12-20-8-21(26)22(14-27-20)28-13-16-3-1-15(9-24)2-4-16/h1-8,10-11,14H,12-13H2
InChIKeyZXKRZCSOKNLOPS-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.86
Rot. Bonds5

About 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile

4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile (PubChem CID 135152130) has the molecular formula C22H15BrN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
PubChem CID135152130
Molecular FormulaC22H15BrN2O3
Molecular Weight435.28 g/mol
Exact Mass434.03
IUPAC Name4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2coc(Cn3cc4ccc(Br)cc4c3)cc2=O)cc1
InChIInChI=1S/C22H15BrN2O3/c23-19-6-5-17-10-25(11-18(17)7-19)12-20-8-21(26)22(14-27-20)28-13-16-3-1-15(9-24)2-4-16/h1-8,10-11,14H,12-13H2
InChIKeyZXKRZCSOKNLOPS-UHFFFAOYSA-N
XLogP4.86
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile (CID 135152130) is 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile is N#Cc1ccc(COc2coc(Cn3cc4ccc(Br)cc4c3)cc2=O)cc1.
What is the InChIKey of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?
The InChIKey is ZXKRZCSOKNLOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c23-19-6-5-17-10-25(11-18(17)7-19)12-20-8-21(26)22(14-27-20)28-13-16-3-1-15(9-24)2-4-16/h1-8,10-11,14H,12-13H2.
What are the key properties of 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile?
4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile has a molecular weight of 435.28 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 135152130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).