ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate

About ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate

ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 123858313) has the molecular formula C25H39NO6Si and a molecular weight of 477.67 g/mol. Its IUPAC name is ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name	ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID	123858313
Molecular Formula	C25H39NO6Si
Molecular Weight	477.67 g/mol
Exact Mass	477.25
IUPAC Name	ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate
SMILES	CCOC(=O)c1cn(C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC)c(O)cc2c1=O
InChI	InChI=1S/C25H39NO6Si/c1-11-31-23(29)17-14-26(18-13-20(30-8)19(27)12-16(18)22(17)28)21(24(2,3)4)15-32-33(9,10)25(5,6)7/h12-14,21,27H,11,15H2,1-10H3
InChIKey	KYCFRRYGNDBGOK-UHFFFAOYSA-N
XLogP	5.50
TPSA	86.99 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate (CID 123858313) is ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC)c(O)cc2c1=O.

What is the InChIKey of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is KYCFRRYGNDBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6Si/c1-11-31-23(29)17-14-26(18-13-20(30-8)19(27)12-16(18)22(17)28)21(24(2,3)4)15-32-33(9,10)25(5,6)7/h12-14,21,27H,11,15H2,1-10H3.

What are the key properties of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate?

ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 477.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 123858313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).