[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid

C30H38FO5P — CID 156844181

About [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid

[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid (PubChem CID 156844181) has the molecular formula C30H38FO5P and a molecular weight of 528.60 g/mol. Its IUPAC name is [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid
• PubChem CID: 156844181
• Molecular Formula: C30H38FO5P
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.24
• IUPAC Name: [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CP(C)(=O)O)c3)cc2[C@@H](OC)C(C)(C)C)c1
• InChI: InChI=1S/C30H38FO5P/c1-20(19-37(7,32)33)22-9-8-10-24(16-22)36-18-21-11-13-25(26-17-23(34-5)12-14-28(26)31)27(15-21)29(35-6)30(2,3)4/h8-17,20,29H,18-19H2,1-7H3,(H,32,33)/t20-,29-/m1/s1
• InChIKey: HNCOLWSNTQQZGX-ACSYHNTCSA-N
• XLogP: 7.82
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid?

The IUPAC name of [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid (CID 156844181) is [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid.

What is the SMILES notation for [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid?

The canonical SMILES for [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CP(C)(=O)O)c3)cc2[C@@H](OC)C(C)(C)C)c1.

What is the InChIKey of [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid?

The InChIKey is HNCOLWSNTQQZGX-ACSYHNTCSA-N. The full InChI is InChI=1S/C30H38FO5P/c1-20(19-37(7,32)33)22-9-8-10-24(16-22)36-18-21-11-13-25(26-17-23(34-5)12-14-28(26)31)27(15-21)29(35-6)30(2,3)4/h8-17,20,29H,18-19H2,1-7H3,(H,32,33)/t20-,29-/m1/s1.

What are the key properties of [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid?

[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid has a molecular weight of 528.60 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid is sourced from PubChem (CID 156844181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).