[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid

C43H43FNO7P — CID 91429233

About [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid

[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid (PubChem CID 91429233) has the molecular formula C43H43FNO7P and a molecular weight of 735.79 g/mol. Its IUPAC name is [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid
• PubChem CID: 91429233
• Molecular Formula: C43H43FNO7P
• Molecular Weight: 735.79 g/mol
• Exact Mass: 735.28
• IUPAC Name: [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid
• SMILES: CC(C)(C)C(O[C@H]1CC(=O)O[C@H](C=Cc2c(C3CC3)nc3ccc(OCP(=O)(O)O)cc3c2-c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H43FNO7P/c1-42(2,3)43(30-10-6-4-7-11-30,31-12-8-5-9-13-31)52-35-24-34(51-39(46)26-35)20-22-36-40(28-16-18-32(44)19-17-28)37-25-33(50-27-53(47,48)49)21-23-38(37)45-41(36)29-14-15-29/h4-13,16-23,25,29,34-35H,14-15,24,26-27H2,1-3H3,(H2,47,48,49)/t34-,35-/m1/s1
• InChIKey: DRVUVRXYEWMFFD-VSJLXWSYSA-N
• XLogP: 9.53
• TPSA: 115.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.79
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid?

The IUPAC name of [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid (CID 91429233) is [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid.

What is the SMILES notation for [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid?

The canonical SMILES for [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid is CC(C)(C)C(O[C@H]1CC(=O)O[C@H](C=Cc2c(C3CC3)nc3ccc(OCP(=O)(O)O)cc3c2-c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid?

The InChIKey is DRVUVRXYEWMFFD-VSJLXWSYSA-N. The full InChI is InChI=1S/C43H43FNO7P/c1-42(2,3)43(30-10-6-4-7-11-30,31-12-8-5-9-13-31)52-35-24-34(51-39(46)26-35)20-22-36-40(28-16-18-32(44)19-17-28)37-25-33(50-27-53(47,48)49)21-23-38(37)45-41(36)29-14-15-29/h4-13,16-23,25,29,34-35H,14-15,24,26-27H2,1-3H3,(H2,47,48,49)/t34-,35-/m1/s1.

What are the key properties of [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid?

[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid has a molecular weight of 735.79 g/mol, XLogP of 9.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 91429233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).