6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

C22H32BrNO5Si — CID 68729731

IUPAC6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)c(=O)c(C(=O)O)cn2C(C)C(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32BrNO5Si/c1-13(12-29-30(7,8)22(3,4)5)14(2)24-11-16(21(26)27)20(25)15-9-17(23)19(28-6)10-18(15)24/h9-11,13-14H,12H2,1-8H3,(H,26,27)
InChIKeyXZOFOTWMHKMULL-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.69
Rot. Bonds7

About 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 68729731) has the molecular formula C22H32BrNO5Si and a molecular weight of 498.49 g/mol. Its IUPAC name is 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID68729731
Molecular FormulaC22H32BrNO5Si
Molecular Weight498.49 g/mol
Exact Mass497.12
IUPAC Name6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Br)c(=O)c(C(=O)O)cn2C(C)C(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32BrNO5Si/c1-13(12-29-30(7,8)22(3,4)5)14(2)24-11-16(21(26)27)20(25)15-9-17(23)19(28-6)10-18(15)24/h9-11,13-14H,12H2,1-8H3,(H,26,27)
InChIKeyXZOFOTWMHKMULL-UHFFFAOYSA-N
XLogP5.69
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 68729731) is 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Br)c(=O)c(C(=O)O)cn2C(C)C(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XZOFOTWMHKMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO5Si/c1-13(12-29-30(7,8)22(3,4)5)14(2)24-11-16(21(26)27)20(25)15-9-17(23)19(28-6)10-18(15)24/h9-11,13-14H,12H2,1-8H3,(H,26,27).
What are the key properties of 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 498.49 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68729731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).