2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile

C25H17ClF2N2O2 — CID 89146140

IUPAC2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile
SMILESC=Cc1cccc(N2C[C@@H](c3ccc(Cl)c(Oc4cc(F)cc(F)c4C#N)c3)CC2=O)c1
InChIInChI=1S/C25H17ClF2N2O2/c1-2-15-4-3-5-19(8-15)30-14-17(10-25(30)31)16-6-7-21(26)24(9-16)32-23-12-18(27)11-22(28)20(23)13-29/h2-9,11-12,17H,1,10,14H2/t17-/m0/s1
InChIKeyGWHMKZIKLBCXKW-KRWDZBQOSA-N
MW450.87 g/mol
LogP6.45
Rot. Bonds5

About 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile

2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile (PubChem CID 89146140) has the molecular formula C25H17ClF2N2O2 and a molecular weight of 450.87 g/mol. Its IUPAC name is 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile
PubChem CID89146140
Molecular FormulaC25H17ClF2N2O2
Molecular Weight450.87 g/mol
Exact Mass450.09
IUPAC Name2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile
SMILESC=Cc1cccc(N2C[C@@H](c3ccc(Cl)c(Oc4cc(F)cc(F)c4C#N)c3)CC2=O)c1
InChIInChI=1S/C25H17ClF2N2O2/c1-2-15-4-3-5-19(8-15)30-14-17(10-25(30)31)16-6-7-21(26)24(9-16)32-23-12-18(27)11-22(28)20(23)13-29/h2-9,11-12,17H,1,10,14H2/t17-/m0/s1
InChIKeyGWHMKZIKLBCXKW-KRWDZBQOSA-N
XLogP6.45
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile?
The IUPAC name of 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile (CID 89146140) is 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile.
What is the SMILES notation for 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile?
The canonical SMILES for 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile is C=Cc1cccc(N2C[C@@H](c3ccc(Cl)c(Oc4cc(F)cc(F)c4C#N)c3)CC2=O)c1.
What is the InChIKey of 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile?
The InChIKey is GWHMKZIKLBCXKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H17ClF2N2O2/c1-2-15-4-3-5-19(8-15)30-14-17(10-25(30)31)16-6-7-21(26)24(9-16)32-23-12-18(27)11-22(28)20(23)13-29/h2-9,11-12,17H,1,10,14H2/t17-/m0/s1.
What are the key properties of 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile?
2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile has a molecular weight of 450.87 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile is sourced from PubChem (CID 89146140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).