N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide

C24H32ClNO2Si — CID 101494669

IUPACN-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/CCl)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32ClNO2Si/c1-24(2,3)29(4,5)28-21(17-12-18-25)22(19-13-8-6-9-14-19)26-23(27)20-15-10-7-11-16-20/h6-17,21-22H,18H2,1-5H3,(H,26,27)/b17-12+/t21-,22+/m1/s1
InChIKeyAGGGNYNGRHUOHA-IOITUILOSA-N
MW430.06 g/mol
LogP6.34
Rot. Bonds8

About N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide

N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide (PubChem CID 101494669) has the molecular formula C24H32ClNO2Si and a molecular weight of 430.06 g/mol. Its IUPAC name is N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide.

Molecular Properties

Compound NameN-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide
PubChem CID101494669
Molecular FormulaC24H32ClNO2Si
Molecular Weight430.06 g/mol
Exact Mass429.19
IUPAC NameN-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/CCl)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32ClNO2Si/c1-24(2,3)29(4,5)28-21(17-12-18-25)22(19-13-8-6-9-14-19)26-23(27)20-15-10-7-11-16-20/h6-17,21-22H,18H2,1-5H3,(H,26,27)/b17-12+/t21-,22+/m1/s1
InChIKeyAGGGNYNGRHUOHA-IOITUILOSA-N
XLogP6.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.06
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide?
The IUPAC name of N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide (CID 101494669) is N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide.
What is the SMILES notation for N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide?
The canonical SMILES for N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide is CC(C)(C)[Si](C)(C)O[C@H](/C=C/CCl)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide?
The InChIKey is AGGGNYNGRHUOHA-IOITUILOSA-N. The full InChI is InChI=1S/C24H32ClNO2Si/c1-24(2,3)29(4,5)28-21(17-12-18-25)22(19-13-8-6-9-14-19)26-23(27)20-15-10-7-11-16-20/h6-17,21-22H,18H2,1-5H3,(H,26,27)/b17-12+/t21-,22+/m1/s1.
What are the key properties of N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide?
N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide has a molecular weight of 430.06 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-chloro-1-phenylpent-3-enyl]benzamide is sourced from PubChem (CID 101494669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).