ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate

C33H45ClFNO5Si — CID 77417575

About ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 77417575) has the molecular formula C33H45ClFNO5Si and a molecular weight of 618.26 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 77417575
• Molecular Formula: C33H45ClFNO5Si
• Molecular Weight: 618.26 g/mol
• Exact Mass: 617.27
• IUPAC Name: ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C(CCC(C)(C)[Si](C)(C)O)C(C)(C)C)c2c(OCC)cc(Cc3cccc(Cl)c3F)cc2c1=O
• InChI: InChI=1S/C33H45ClFNO5Si/c1-10-40-26-19-21(17-22-13-12-14-25(34)28(22)35)18-23-29(26)36(20-24(30(23)37)31(38)41-11-2)27(32(3,4)5)15-16-33(6,7)42(8,9)39/h12-14,18-20,27,39H,10-11,15-17H2,1-9H3
• InChIKey: XQKTXZGMOZRKQG-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.26
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate (CID 77417575) is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(CCC(C)(C)[Si](C)(C)O)C(C)(C)C)c2c(OCC)cc(Cc3cccc(Cl)c3F)cc2c1=O.

What is the InChIKey of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is XQKTXZGMOZRKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClFNO5Si/c1-10-40-26-19-21(17-22-13-12-14-25(34)28(22)35)18-23-29(26)36(20-24(30(23)37)31(38)41-11-2)27(32(3,4)5)15-16-33(6,7)42(8,9)39/h12-14,18-20,27,39H,10-11,15-17H2,1-9H3.

What are the key properties of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate?

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 618.26 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 77417575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).