phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate

C22H31NO3Si — CID 140788004

IUPACphenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate
SMILESCc1c(N(C)C)ccc(O[Si](C)(C)C(C)(C)C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H31NO3Si/c1-16-18(23(5)6)14-15-19(26-27(7,8)22(2,3)4)20(16)21(24)25-17-12-10-9-11-13-17/h9-15H,1-8H3
InChIKeyCLWPLJWVSHNBBN-UHFFFAOYSA-N
MW385.58 g/mol
LogP5.66
Rot. Bonds5

About phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate

phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate (PubChem CID 140788004) has the molecular formula C22H31NO3Si and a molecular weight of 385.58 g/mol. Its IUPAC name is phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate.

Molecular Properties

Compound Namephenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate
PubChem CID140788004
Molecular FormulaC22H31NO3Si
Molecular Weight385.58 g/mol
Exact Mass385.21
IUPAC Namephenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate
SMILESCc1c(N(C)C)ccc(O[Si](C)(C)C(C)(C)C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H31NO3Si/c1-16-18(23(5)6)14-15-19(26-27(7,8)22(2,3)4)20(16)21(24)25-17-12-10-9-11-13-17/h9-15H,1-8H3
InChIKeyCLWPLJWVSHNBBN-UHFFFAOYSA-N
XLogP5.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate?
The IUPAC name of phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate (CID 140788004) is phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate.
What is the SMILES notation for phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate?
The canonical SMILES for phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate is Cc1c(N(C)C)ccc(O[Si](C)(C)C(C)(C)C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate?
The InChIKey is CLWPLJWVSHNBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3Si/c1-16-18(23(5)6)14-15-19(26-27(7,8)22(2,3)4)20(16)21(24)25-17-12-10-9-11-13-17/h9-15H,1-8H3.
What are the key properties of phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate?
phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate has a molecular weight of 385.58 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate is sourced from PubChem (CID 140788004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).