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

C23H29F3NO6P — CID 66593861

IUPAC2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCOc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)cc1OC
InChIInChI=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
InChIKeyHHEVDHIGVLCPOA-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.58
Rot. Bonds14

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 Name2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
PubChem CID66593861
Molecular FormulaC23H29F3NO6P
Molecular Weight503.45 g/mol
Exact Mass503.17
IUPAC Name2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCOc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)cc1OC
InChIInChI=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
InChIKeyHHEVDHIGVLCPOA-UHFFFAOYSA-N
XLogP4.58
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(phosphorosooxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butan-1-ol
CID 87064464
2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66593874
2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66593763
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407573
4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
CID 59407897
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761514
[2-amino-4-[4-[3-(3-bromophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 59407845
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511
2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594042
[2-amino-2-(hydroxymethyl)-4-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]propoxy]phenyl]butoxy]-oxophosphanium
CID 172996989

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).