4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile

C39H40N2O2 — CID 57281079

IUPAC4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
SMILESC=CC[C@]1(CCCc2ccccc2)C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C39H40N2O2/c1-2-25-39(26-9-15-31-11-5-3-6-12-31)28-36(41(38(39)42)27-10-16-32-13-7-4-8-14-32)30-43-37-23-21-35(22-24-37)34-19-17-33(29-40)18-20-34/h2-8,11-14,17-24,36H,1,9-10,15-16,25-28,30H2/t36-,39-/m0/s1
InChIKeyNKAHVYFFQQQDSZ-VQIIKMDRSA-N
MW568.76 g/mol
LogP8.42
Rot. Bonds14

About 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile

4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile (PubChem CID 57281079) has the molecular formula C39H40N2O2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
PubChem CID57281079
Molecular FormulaC39H40N2O2
Molecular Weight568.76 g/mol
Exact Mass568.31
IUPAC Name4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile
SMILESC=CC[C@]1(CCCc2ccccc2)C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C39H40N2O2/c1-2-25-39(26-9-15-31-11-5-3-6-12-31)28-36(41(38(39)42)27-10-16-32-13-7-4-8-14-32)30-43-37-23-21-35(22-24-37)34-19-17-33(29-40)18-20-34/h2-8,11-14,17-24,36H,1,9-10,15-16,25-28,30H2/t36-,39-/m0/s1
InChIKeyNKAHVYFFQQQDSZ-VQIIKMDRSA-N
XLogP8.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile (CID 57281079) is 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile is C=CC[C@]1(CCCc2ccccc2)C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCc2ccccc2)C1=O.
What is the InChIKey of 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
The InChIKey is NKAHVYFFQQQDSZ-VQIIKMDRSA-N. The full InChI is InChI=1S/C39H40N2O2/c1-2-25-39(26-9-15-31-11-5-3-6-12-31)28-36(41(38(39)42)27-10-16-32-13-7-4-8-14-32)30-43-37-23-21-35(22-24-37)34-19-17-33(29-40)18-20-34/h2-8,11-14,17-24,36H,1,9-10,15-16,25-28,30H2/t36-,39-/m0/s1.
What are the key properties of 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile?
4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile has a molecular weight of 568.76 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,4R)-5-oxo-1,4-bis(3-phenylpropyl)-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]benzonitrile is sourced from PubChem (CID 57281079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).