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

C25H30F2NO5P — CID 71598594

IUPAC3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(-c2ccoc2)c(OCCCCCc2ccccc2F)cc1F
InChIInChI=1S/C25H30F2NO5P/c26-23-9-4-3-8-19(23)7-2-1-5-12-33-25-16-24(27)21(15-22(25)20-10-13-32-18-20)17-28-11-6-14-34(29,30)31/h3-4,8-10,13,15-16,18,28H,1-2,5-7,11-12,14,17H2,(H2,29,30,31)
InChIKeyOTHADCLNVRTNNQ-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.67
Rot. Bonds14

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

3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 71598594) has the molecular formula C25H30F2NO5P and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID71598594
Molecular FormulaC25H30F2NO5P
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(-c2ccoc2)c(OCCCCCc2ccccc2F)cc1F
InChIInChI=1S/C25H30F2NO5P/c26-23-9-4-3-8-19(23)7-2-1-5-12-33-25-16-24(27)21(15-22(25)20-10-13-32-18-20)17-28-11-6-14-34(29,30)31/h3-4,8-10,13,15-16,18,28H,1-2,5-7,11-12,14,17H2,(H2,29,30,31)
InChIKeyOTHADCLNVRTNNQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid (CID 71598594) is 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(-c2ccoc2)c(OCCCCCc2ccccc2F)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is OTHADCLNVRTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2NO5P/c26-23-9-4-3-8-19(23)7-2-1-5-12-33-25-16-24(27)21(15-22(25)20-10-13-32-18-20)17-28-11-6-14-34(29,30)31/h3-4,8-10,13,15-16,18,28H,1-2,5-7,11-12,14,17H2,(H2,29,30,31).
What are the key properties of 3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
3-[[2-fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-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-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71598594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).