7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile

C33H48N2O2Si — CID 22718766

IUPAC7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C33H48N2O2Si/c1-33(2,3)38(4,5)37-31(26-27-15-14-18-29(25-27)28-16-10-9-11-17-28)21-19-30-20-22-32(36)35(30)24-13-8-6-7-12-23-34/h9-11,14-18,25,30-31H,6-8,12-13,19-22,24,26H2,1-5H3
InChIKeyZPGLHKGKXKTESK-UHFFFAOYSA-N
MW532.85 g/mol
LogP8.53
Rot. Bonds14

About 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile

7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (PubChem CID 22718766) has the molecular formula C33H48N2O2Si and a molecular weight of 532.85 g/mol. Its IUPAC name is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.

Molecular Properties

Compound Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
PubChem CID22718766
Molecular FormulaC33H48N2O2Si
Molecular Weight532.85 g/mol
Exact Mass532.35
IUPAC Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESCC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C33H48N2O2Si/c1-33(2,3)38(4,5)37-31(26-27-15-14-18-29(25-27)28-16-10-9-11-17-28)21-19-30-20-22-32(36)35(30)24-13-8-6-7-12-23-34/h9-11,14-18,25,30-31H,6-8,12-13,19-22,24,26H2,1-5H3
InChIKeyZPGLHKGKXKTESK-UHFFFAOYSA-N
XLogP8.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (CID 22718766) is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.
What is the SMILES notation for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The canonical SMILES for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is CC(C)(C)[Si](C)(C)OC(CCC1CCC(=O)N1CCCCCCC#N)Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The InChIKey is ZPGLHKGKXKTESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O2Si/c1-33(2,3)38(4,5)37-31(26-27-15-14-18-29(25-27)28-16-10-9-11-17-28)21-19-30-20-22-32(36)35(30)24-13-8-6-7-12-23-34/h9-11,14-18,25,30-31H,6-8,12-13,19-22,24,26H2,1-5H3.
What are the key properties of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile has a molecular weight of 532.85 g/mol, XLogP of 8.53, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-(3-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is sourced from PubChem (CID 22718766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).