methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate

C15H18ClNO4Si — CID 19379151

IUPACmethyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c(C#C[Si](C)(C)C)c1O
InChIInChI=1S/C15H18ClNO4Si/c1-9(18)17-13-10(6-7-22(3,4)5)14(19)11(8-12(13)16)15(20)21-2/h8,19H,1-5H3,(H,17,18)
InChIKeyBOXUQHCDOCJGMS-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate

methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate (PubChem CID 19379151) has the molecular formula C15H18ClNO4Si and a molecular weight of 339.85 g/mol. Its IUPAC name is methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
PubChem CID19379151
Molecular FormulaC15H18ClNO4Si
Molecular Weight339.85 g/mol
Exact Mass339.07
IUPAC Namemethyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c(C#C[Si](C)(C)C)c1O
InChIInChI=1S/C15H18ClNO4Si/c1-9(18)17-13-10(6-7-22(3,4)5)14(19)11(8-12(13)16)15(20)21-2/h8,19H,1-5H3,(H,17,18)
InChIKeyBOXUQHCDOCJGMS-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
CID 15125648
methyl 4-acetamido-5-chloro-1-benzofuran-7-carboxylate
CID 11108337
methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395
methyl 4-acetamido-5-chloro-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 10756459
methyl 4-acetamido-2-[2-(3-acetamido-2-bromo-4-chloro-6-methoxycarbonylphenoxy)ethoxy]-3-bromo-5-chlorobenzoate
CID 76847760
methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate
CID 19853900
methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
CID 101224817
4-acetamido-3,5-dichloro-2-hydroxybenzoic acid
CID 172866613
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate (CID 19379151) is methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate is COC(=O)c1cc(Cl)c(NC(C)=O)c(C#C[Si](C)(C)C)c1O.
What is the InChIKey of methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate?
The InChIKey is BOXUQHCDOCJGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4Si/c1-9(18)17-13-10(6-7-22(3,4)5)14(19)11(8-12(13)16)15(20)21-2/h8,19H,1-5H3,(H,17,18).
What are the key properties of methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate?
methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate has a molecular weight of 339.85 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 19379151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).