4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile

C23H24N2O3 — CID 57255041

IUPAC4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
SMILESC=CC[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCO)C1=O
InChIInChI=1S/C23H24N2O3/c1-2-3-20-14-21(25(12-13-26)23(20)27)16-28-22-10-8-19(9-11-22)18-6-4-17(15-24)5-7-18/h2,4-11,20-21,26H,1,3,12-14,16H2/t20-,21+/m1/s1
InChIKeyFUDIPZDKDDDZPB-RTWAWAEBSA-N
MW376.46 g/mol
LogP3.39
Rot. Bonds8

About 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile

4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile (PubChem CID 57255041) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
PubChem CID57255041
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
SMILESC=CC[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCO)C1=O
InChIInChI=1S/C23H24N2O3/c1-2-3-20-14-21(25(12-13-26)23(20)27)16-28-22-10-8-19(9-11-22)18-6-4-17(15-24)5-7-18/h2,4-11,20-21,26H,1,3,12-14,16H2/t20-,21+/m1/s1
InChIKeyFUDIPZDKDDDZPB-RTWAWAEBSA-N
XLogP3.39
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 57041194
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
CID 57225423
4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile
CID 13356150
tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863439
2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57300144
4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
CID 57281079
(3R,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-N-ethyl-3-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxamide
CID 139800493
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 139800512
4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
CID 32828588
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile (CID 57255041) is 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile is C=CC[C@@H]1C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCO)C1=O.
What is the InChIKey of 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
The InChIKey is FUDIPZDKDDDZPB-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-2-3-20-14-21(25(12-13-26)23(20)27)16-28-22-10-8-19(9-11-22)18-6-4-17(15-24)5-7-18/h2,4-11,20-21,26H,1,3,12-14,16H2/t20-,21+/m1/s1.
What are the key properties of 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,4R)-1-(2-hydroxyethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile is sourced from PubChem (CID 57255041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).