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

C33H48N2O2Si — CID 91208420

IUPAC7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESCC(CC(c1ccc(-c2ccccc2)cc1)C1CCC(=O)N1CCCCCCC#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H48N2O2Si/c1-26(37-38(5,6)33(2,3)4)25-30(29-19-17-28(18-20-29)27-15-11-10-12-16-27)31-21-22-32(36)35(31)24-14-9-7-8-13-23-34/h10-12,15-20,26,30-31H,7-9,13-14,21-22,24-25H2,1-6H3
InChIKeySABCVIMXRZMWLZ-UHFFFAOYSA-N
MW532.85 g/mol
LogP8.70
Rot. Bonds13

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

7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (PubChem CID 91208420) 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-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.

Molecular Properties

Compound Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
PubChem CID91208420
Molecular FormulaC33H48N2O2Si
Molecular Weight532.85 g/mol
Exact Mass532.35
IUPAC Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESCC(CC(c1ccc(-c2ccccc2)cc1)C1CCC(=O)N1CCCCCCC#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H48N2O2Si/c1-26(37-38(5,6)33(2,3)4)25-30(29-19-17-28(18-20-29)27-15-11-10-12-16-27)31-21-22-32(36)35(31)24-14-9-7-8-13-23-34/h10-12,15-20,26,30-31H,7-9,13-14,21-22,24-25H2,1-6H3
InChIKeySABCVIMXRZMWLZ-UHFFFAOYSA-N
XLogP8.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 58.70
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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Related Compounds

7-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(3-fluoro-phenyl)-butyl]-5-oxo-pyrrolidin-1-yl}-heptanenitrile
CID 22718758
7-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(4-fluoro-phenyl)-butyl]-5-oxo-pyrrolidin-1-yl}-heptanenitrile
CID 22718768
(5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentyl]-1-methylpyrrolidin-2-one
CID 138981267
4-(3-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-phenyl-butyl]-5-oxo-pyrrolidin-1-yl}-propyl)-benzonitrile
CID 22712438
4-{3-[2-(3-Hydroxy-4-phenyl-butyl)-5-oxo-pyrrolidin-1-yl]-propyl}-benzonitrile
CID 22712519
7-{2-[4-Biphenyl-3-yl-3-(tert-butyl-dimethyl-silanyloxy)-butyl]-5-oxo-pyrrolidin-1-yl}-heptanenitrile
CID 22718766
(S)-5-Biphenyl-4-ylmethyl-1-(2-trimethylsilanylethoxymethyl)pyrrolidin-2-one
CID 59318461
(5S)-3-methyl-5-[(4-phenylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolidin-2-one
CID 59318472
5-[(4-Phenylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolidin-2-one
CID 66739010
(3R,5S)-3-methyl-5-[(4-phenylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolidin-2-one
CID 66739226
(3S,5S)-3-methyl-5-[(4-phenylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolidin-2-one
CID 66739411
3-Methyl-5-[(4-phenylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolidin-2-one
CID 67802008

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile (CID 91208420) is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile.
What is the SMILES notation for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The canonical SMILES for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is CC(CC(c1ccc(-c2ccccc2)cc1)C1CCC(=O)N1CCCCCCC#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The InChIKey is SABCVIMXRZMWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O2Si/c1-26(37-38(5,6)33(2,3)4)25-30(29-19-17-28(18-20-29)27-15-11-10-12-16-27)31-21-22-32(36)35(31)24-14-9-7-8-13-23-34/h10-12,15-20,26,30-31H,7-9,13-14,21-22,24-25H2,1-6H3.
What are the key properties of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile has a molecular weight of 532.85 g/mol, XLogP of 8.70, 13 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-1-(4-phenylphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanenitrile is sourced from PubChem (CID 91208420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).