3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one

C25H32ClNO3Si — CID 170649657

IUPAC3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one
SMILESC[C@@H](O)c1c(-c2cccc(CO[Si](C)(C)C(C)(C)C)c2)c(=O)c2c(Cl)cccc2n1C
InChIInChI=1S/C25H32ClNO3Si/c1-16(28)23-21(24(29)22-19(26)12-9-13-20(22)27(23)5)18-11-8-10-17(14-18)15-30-31(6,7)25(2,3)4/h8-14,16,28H,15H2,1-7H3/t16-/m1/s1
InChIKeyILUXGSOXWDKMDP-MRXNPFEDSA-N
MW458.07 g/mol
LogP6.43
Rot. Bonds5

About 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one

3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one (PubChem CID 170649657) has the molecular formula C25H32ClNO3Si and a molecular weight of 458.07 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one
PubChem CID170649657
Molecular FormulaC25H32ClNO3Si
Molecular Weight458.07 g/mol
Exact Mass457.18
IUPAC Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one
SMILESC[C@@H](O)c1c(-c2cccc(CO[Si](C)(C)C(C)(C)C)c2)c(=O)c2c(Cl)cccc2n1C
InChIInChI=1S/C25H32ClNO3Si/c1-16(28)23-21(24(29)22-19(26)12-9-13-20(22)27(23)5)18-11-8-10-17(14-18)15-30-31(6,7)25(2,3)4/h8-14,16,28H,15H2,1-7H3/t16-/m1/s1
InChIKeyILUXGSOXWDKMDP-MRXNPFEDSA-N
XLogP6.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.07
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-(2,6-dichlorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
CID 58502117
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propan-1-one
CID 70662263
5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one
CID 170649649
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethanone
CID 171363881
tert-butyl-dimethyl-[(3-methylphenyl)methoxy]silane
CID 22967275
[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methanamine
CID 22049979
tert-butyl-[(3-iodophenyl)methoxy]-dimethylsilane
CID 66845200
[(1R)-1-(5-chloro-3-iodo-1-methyl-4-oxoquinolin-2-yl)ethyl] acetate
CID 170649656
2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170649671
7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrrolo[2,1-f][1,2,4]triazin-2-one
CID 66711679
[3-(bromomethyl)phenyl]methoxy-tert-butyl-dimethylsilane;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methanol
CID 159353997
3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzonitrile
CID 22050298

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one?
The IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one (CID 170649657) is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one.
What is the SMILES notation for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one?
The canonical SMILES for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one is C[C@@H](O)c1c(-c2cccc(CO[Si](C)(C)C(C)(C)C)c2)c(=O)c2c(Cl)cccc2n1C.
What is the InChIKey of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one?
The InChIKey is ILUXGSOXWDKMDP-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32ClNO3Si/c1-16(28)23-21(24(29)22-19(26)12-9-13-20(22)27(23)5)18-11-8-10-17(14-18)15-30-31(6,7)25(2,3)4/h8-14,16,28H,15H2,1-7H3/t16-/m1/s1.
What are the key properties of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one?
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one has a molecular weight of 458.07 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-chloro-2-[(1R)-1-hydroxyethyl]-1-methylquinolin-4-one is sourced from PubChem (CID 170649657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).