N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide

C22H36ClNO2Si — CID 101494665

IUPACN-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)[C@@H](/C=C/CCl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36ClNO2Si/c1-17(2)16-19(24-21(25)18-12-9-8-10-13-18)20(14-11-15-23)26-27(6,7)22(3,4)5/h8-14,17,19-20H,15-16H2,1-7H3,(H,24,25)/b14-11+/t19-,20+/m0/s1
InChIKeyOBGFFGIKXVSDSW-APXBPELASA-N
MW410.07 g/mol
LogP6.02
Rot. Bonds9

About N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide

N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide (PubChem CID 101494665) has the molecular formula C22H36ClNO2Si and a molecular weight of 410.07 g/mol. Its IUPAC name is N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide.

Molecular Properties

Compound NameN-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide
PubChem CID101494665
Molecular FormulaC22H36ClNO2Si
Molecular Weight410.07 g/mol
Exact Mass409.22
IUPAC NameN-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)[C@@H](/C=C/CCl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36ClNO2Si/c1-17(2)16-19(24-21(25)18-12-9-8-10-13-18)20(14-11-15-23)26-27(6,7)22(3,4)5/h8-14,17,19-20H,15-16H2,1-7H3,(H,24,25)/b14-11+/t19-,20+/m0/s1
InChIKeyOBGFFGIKXVSDSW-APXBPELASA-N
XLogP6.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.07
LogP ≤ 56.02
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,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide?
The IUPAC name of N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide (CID 101494665) is N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide.
What is the SMILES notation for N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide?
The canonical SMILES for N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccccc1)[C@@H](/C=C/CCl)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide?
The InChIKey is OBGFFGIKXVSDSW-APXBPELASA-N. The full InChI is InChI=1S/C22H36ClNO2Si/c1-17(2)16-19(24-21(25)18-12-9-8-10-13-18)20(14-11-15-23)26-27(6,7)22(3,4)5/h8-14,17,19-20H,15-16H2,1-7H3,(H,24,25)/b14-11+/t19-,20+/m0/s1.
What are the key properties of N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide?
N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide has a molecular weight of 410.07 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide is sourced from PubChem (CID 101494665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).