2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

C₂₃H₂₉F₃NO₆P — CID 66593861

About 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (PubChem CID 66593861) has the molecular formula C₂₃H₂₉F₃NO₆P and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

Molecular Properties

• Compound Name: 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
• PubChem CID: 66593861
• Molecular Formula: C₂₃H₂₉F₃NO₆P
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
• SMILES: COc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)cc1OC
• InChI: InChI=1S/C23H29F3NO6P/c1-30-20-8-6-16(13-21(20)31-2)4-3-11-32-19-7-5-17(12-18(19)23(24,25)26)9-10-22(27,14-28)15-33-34-29/h5-8,12-13,28H,3-4,9-11,14-15,27H2,1-2H3
• InChIKey: HHEVDHIGVLCPOA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 100.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?

The IUPAC name of 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (CID 66593861) is 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

What is the SMILES notation for 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?

The canonical SMILES for 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is COc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)cc1OC.

What is the InChIKey of 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?

The InChIKey is HHEVDHIGVLCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3NO6P/c1-30-20-8-6-16(13-21(20)31-2)4-3-11-32-19-7-5-17(12-18(19)23(24,25)26)9-10-22(27,14-28)15-33-34-29/h5-8,12-13,28H,3-4,9-11,14-15,27H2,1-2H3.

What are the key properties of 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?

2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol has a molecular weight of 503.45 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is sourced from PubChem (CID 66593861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66593861 — identifiers, structure, computed properties (public domain)

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