3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid

C28H35F3NO5P — CID 71598761

IUPAC3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Cc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C28H35F3NO5P/c1-20(2)16-23-10-8-21(18-25(23)28(29,30)31)6-3-13-37-27-11-9-22(17-24(27)26-7-4-14-36-26)19-32-12-5-15-38(33,34)35/h4,7-11,14,17-18,20,32H,3,5-6,12-13,15-16,19H2,1-2H3,(H2,33,34,35)
InChIKeyDTBZXIVDFYOLKH-UHFFFAOYSA-N
MW553.56 g/mol
LogP6.83
Rot. Bonds14

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

3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid (PubChem CID 71598761) has the molecular formula C28H35F3NO5P and a molecular weight of 553.56 g/mol. Its IUPAC name is 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
PubChem CID71598761
Molecular FormulaC28H35F3NO5P
Molecular Weight553.56 g/mol
Exact Mass553.22
IUPAC Name3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Cc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C28H35F3NO5P/c1-20(2)16-23-10-8-21(18-25(23)28(29,30)31)6-3-13-37-27-11-9-22(17-24(27)26-7-4-14-36-26)19-32-12-5-15-38(33,34)35/h4,7-11,14,17-18,20,32H,3,5-6,12-13,15-16,19H2,1-2H3,(H2,33,34,35)
InChIKeyDTBZXIVDFYOLKH-UHFFFAOYSA-N
XLogP6.83
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 56.83
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-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid (CID 71598761) is 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid is CC(C)Cc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1C(F)(F)F.
What is the InChIKey of 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
The InChIKey is DTBZXIVDFYOLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3NO5P/c1-20(2)16-23-10-8-21(18-25(23)28(29,30)31)6-3-13-37-27-11-9-22(17-24(27)26-7-4-14-36-26)19-32-12-5-15-38(33,34)35/h4,7-11,14,17-18,20,32H,3,5-6,12-13,15-16,19H2,1-2H3,(H2,33,34,35).
What are the key properties of 3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid?
3-[[3-(furan-2-yl)-4-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid has a molecular weight of 553.56 g/mol, XLogP of 6.83, 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-[3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71598761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).