2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide

C21H31Cl2NO2Si — CID 154137130

IUPAC2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide
SMILESCC(C)[Si](C#C[C@H](NC(=O)CCl)[C@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C
InChIInChI=1S/C21H31Cl2NO2Si/c1-14(2)27(15(3)4,16(5)6)12-11-19(24-20(25)13-22)21(26)17-7-9-18(23)10-8-17/h7-10,14-16,19,21,26H,13H2,1-6H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyXQGXVAAZXOXPNK-PZJWPPBQSA-N
MW428.48 g/mol
LogP5.32
Rot. Bonds7

About 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide

2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide (PubChem CID 154137130) has the molecular formula C21H31Cl2NO2Si and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide
PubChem CID154137130
Molecular FormulaC21H31Cl2NO2Si
Molecular Weight428.48 g/mol
Exact Mass427.15
IUPAC Name2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide
SMILESCC(C)[Si](C#C[C@H](NC(=O)CCl)[C@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C
InChIInChI=1S/C21H31Cl2NO2Si/c1-14(2)27(15(3)4,16(5)6)12-11-19(24-20(25)13-22)21(26)17-7-9-18(23)10-8-17/h7-10,14-16,19,21,26H,13H2,1-6H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyXQGXVAAZXOXPNK-PZJWPPBQSA-N
XLogP5.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.32
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol;(1R,2S)-2-amino-1-(4-chlorophenyl)-4-tri(propan-2-yl)silylbut-3-yn-1-ol
CID 158252679
2-chloro-N-[(S)-(4-chlorophenyl)-phenylmethyl]acetamide
CID 2466705
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
(2R)-1-(4-chlorophenyl)propane-1,2-diol
CID 132594901
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
2-chloro-N-[(1S)-1-(4-hydroxyphenyl)ethyl]acetamide
CID 141483840
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypentanamide
CID 81354657
[4-(4-chlorophenyl)-3-methylidenepent-1-ynyl]-tri(propan-2-yl)silane
CID 102235448
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
(1R,2S)-1-(4-chlorophenyl)-1-(methoxymethoxy)-4-tri(propan-2-yl)silylbut-3-yn-2-amine
CID 154049382
N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
CID 23570597

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide (CID 154137130) is 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide is CC(C)[Si](C#C[C@H](NC(=O)CCl)[C@H](O)c1ccc(Cl)cc1)(C(C)C)C(C)C.
What is the InChIKey of 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide?
The InChIKey is XQGXVAAZXOXPNK-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H31Cl2NO2Si/c1-14(2)27(15(3)4,16(5)6)12-11-19(24-20(25)13-22)21(26)17-7-9-18(23)10-8-17/h7-10,14-16,19,21,26H,13H2,1-6H3,(H,24,25)/t19-,21+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide?
2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide has a molecular weight of 428.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2S)-1-(4-chlorophenyl)-1-hydroxy-4-tri(propan-2-yl)silylbut-3-yn-2-yl]acetamide is sourced from PubChem (CID 154137130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).