cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol

C31H41FNO4P — CID 156844273

About cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol

cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol (PubChem CID 156844273) has the molecular formula C31H41FNO4P and a molecular weight of 541.64 g/mol. Its IUPAC name is cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol.

Molecular Properties

• Compound Name: cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol
• PubChem CID: 156844273
• Molecular Formula: C31H41FNO4P
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.28
• IUPAC Name: cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol
• SMILES: C1CC1.CCOP(C)(=O)CCc1ccnc(OCc2ccc(-c3cc(O)ccc3F)c(CC(C)(C)C)c2)c1
• InChI: InChI=1S/C28H35FNO4P.C3H6/c1-6-34-35(5,32)14-12-20-11-13-30-27(16-20)33-19-21-7-9-24(22(15-21)18-28(2,3)4)25-17-23(31)8-10-26(25)29;1-2-3-1/h7-11,13,15-17,31H,6,12,14,18-19H2,1-5H3;1-3H2
• InChIKey: VRRLOBNYOGCLFS-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol?

The IUPAC name of cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol (CID 156844273) is cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol.

What is the SMILES notation for cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol?

The canonical SMILES for cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol is C1CC1.CCOP(C)(=O)CCc1ccnc(OCc2ccc(-c3cc(O)ccc3F)c(CC(C)(C)C)c2)c1.

What is the InChIKey of cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol?

The InChIKey is VRRLOBNYOGCLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FNO4P.C3H6/c1-6-34-35(5,32)14-12-20-11-13-30-27(16-20)33-19-21-7-9-24(22(15-21)18-28(2,3)4)25-17-23(31)8-10-26(25)29;1-2-3-1/h7-11,13,15-17,31H,6,12,14,18-19H2,1-5H3;1-3H2.

What are the key properties of cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol?

cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol has a molecular weight of 541.64 g/mol, XLogP of 8.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol is sourced from PubChem (CID 156844273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).