3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

C25H30F2NO5P — CID 71598591

IUPAC3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(-c2ccco2)c(OCCCCCc2ccc(F)cc2)cc1F
InChIInChI=1S/C25H30F2NO5P/c26-21-10-8-19(9-11-21)6-2-1-3-13-33-25-17-23(27)20(16-22(25)24-7-4-14-32-24)18-28-12-5-15-34(29,30)31/h4,7-11,14,16-17,28H,1-3,5-6,12-13,15,18H2,(H2,29,30,31)
InChIKeyXRKOPCVOKQVDIG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.67
Rot. Bonds14

About 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 71598591) has the molecular formula C25H30F2NO5P and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID71598591
Molecular FormulaC25H30F2NO5P
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(-c2ccco2)c(OCCCCCc2ccc(F)cc2)cc1F
InChIInChI=1S/C25H30F2NO5P/c26-21-10-8-19(9-11-21)6-2-1-3-13-33-25-17-23(27)20(16-22(25)24-7-4-14-32-24)18-28-12-5-15-34(29,30)31/h4,7-11,14,16-17,28H,1-3,5-6,12-13,15,18H2,(H2,29,30,31)
InChIKeyXRKOPCVOKQVDIG-UHFFFAOYSA-N
XLogP5.67
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-(4-fluorophenyl)-3-(furan-2-yl)-N-(4-methoxybenzyl)propan-1-amine
CID 2929613
3-[[4-[4-(3,4-Dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 67777669
3-[[4-[2-(3,4-Dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 67962042
3-[[2-Fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71598593
3-[[2-Fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598594
3-[[2-Fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598672
3-[[3-(Furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
CID 71598761
3-[[3-(Furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
CID 71598764
3-[[4-[3-[3-Fluoro-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598857
3-[[3-(Furan-3-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
CID 71598858
3-[[4-[3-(3-Fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71598947
3-[[4-[3-(3-Fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599219

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (CID 71598591) is 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(-c2ccco2)c(OCCCCCc2ccc(F)cc2)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is XRKOPCVOKQVDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2NO5P/c26-21-10-8-19(9-11-21)6-2-1-3-13-33-25-17-23(27)20(16-22(25)24-7-4-14-32-24)18-28-12-5-15-34(29,30)31/h4,7-11,14,16-17,28H,1-3,5-6,12-13,15,18H2,(H2,29,30,31).
What are the key properties of 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 493.49 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71598591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).