methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate

C42H42FNO4Si — CID 132567614

About methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate

methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate (PubChem CID 132567614) has the molecular formula C42H42FNO4Si and a molecular weight of 671.89 g/mol. Its IUPAC name is methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate
• PubChem CID: 132567614
• Molecular Formula: C42H42FNO4Si
• Molecular Weight: 671.89 g/mol
• Exact Mass: 671.29
• IUPAC Name: methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate
• SMILES: COC(=O)C[C@@H](CC(=O)/C=C\c1cccc2nc(C3CC3)cc(-c3ccc(F)cc3)c12)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C42H42FNO4Si/c1-42(2,3)49(35-13-7-5-8-14-35,36-15-9-6-10-16-36)48-34(27-40(46)47-4)26-33(45)25-22-31-12-11-17-38-41(31)37(28-39(44-38)30-18-19-30)29-20-23-32(43)24-21-29/h5-17,20-25,28,30,34H,18-19,26-27H2,1-4H3/b25-22-/t34-/m1/s1
• InChIKey: VPPWTWVOUQZBTC-VYIFUBFESA-N
• XLogP: 8.40
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.89
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate?

The IUPAC name of methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate (CID 132567614) is methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate.

What is the SMILES notation for methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate?

The canonical SMILES for methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate is COC(=O)C[C@@H](CC(=O)/C=C\c1cccc2nc(C3CC3)cc(-c3ccc(F)cc3)c12)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate?

The InChIKey is VPPWTWVOUQZBTC-VYIFUBFESA-N. The full InChI is InChI=1S/C42H42FNO4Si/c1-42(2,3)49(35-13-7-5-8-14-35,36-15-9-6-10-16-36)48-34(27-40(46)47-4)26-33(45)25-22-31-12-11-17-38-41(31)37(28-39(44-38)30-18-19-30)29-20-23-32(43)24-21-29/h5-17,20-25,28,30,34H,18-19,26-27H2,1-4H3/b25-22-/t34-/m1/s1.

What are the key properties of methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate?

methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate has a molecular weight of 671.89 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-5-yl]-5-oxohept-6-enoate is sourced from PubChem (CID 132567614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).