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

C26H31F3NO5P — CID 71599476

IUPAC3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1
InChIInChI=1S/C26H31F3NO5P/c27-26(28,29)22-9-4-8-20(17-22)7-2-1-3-14-34-25-12-11-21(18-23(25)24-10-5-15-35-24)19-30-13-6-16-36(31,32)33/h4-5,8-12,15,17-18,30H,1-3,6-7,13-14,16,19H2,(H2,31,32,33)
InChIKeyHPXBHOAROFDSDA-UHFFFAOYSA-N
MW525.50 g/mol
LogP6.41
Rot. Bonds14

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

3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid (PubChem CID 71599476) has the molecular formula C26H31F3NO5P and a molecular weight of 525.50 g/mol. Its IUPAC name is 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid
PubChem CID71599476
Molecular FormulaC26H31F3NO5P
Molecular Weight525.50 g/mol
Exact Mass525.19
IUPAC Name3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1
InChIInChI=1S/C26H31F3NO5P/c27-26(28,29)22-9-4-8-20(17-22)7-2-1-3-14-34-25-12-11-21(18-23(25)24-10-5-15-35-24)19-30-13-6-16-36(31,32)33/h4-5,8-12,15,17-18,30H,1-3,6-7,13-14,16,19H2,(H2,31,32,33)
InChIKeyHPXBHOAROFDSDA-UHFFFAOYSA-N
XLogP6.41
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 56.41
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

[[4-[[3-Carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl]-difluoromethyl]phosphonic acid
CID 10553299
N-[[3-(furan-2-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 66991393
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-(4-fluorophenyl)pentoxy]-5-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71598591
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid (CID 71599476) is 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1.
What is the InChIKey of 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid?
The InChIKey is HPXBHOAROFDSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3NO5P/c27-26(28,29)22-9-4-8-20(17-22)7-2-1-3-14-34-25-12-11-21(18-23(25)24-10-5-15-35-24)19-30-13-6-16-36(31,32)33/h4-5,8-12,15,17-18,30H,1-3,6-7,13-14,16,19H2,(H2,31,32,33).
What are the key properties of 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid?
3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid has a molecular weight of 525.50 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71599476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).