3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

C26H33FNO6P — CID 71599219

IUPAC3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1F
InChIInChI=1S/C26H33FNO6P/c1-19(2)34-26-11-8-20(17-23(26)27)6-3-13-33-25-10-9-21(16-22(25)24-7-4-14-32-24)18-28-12-5-15-35(29,30)31/h4,7-11,14,16-17,19,28H,3,5-6,12-13,15,18H2,1-2H3,(H2,29,30,31)
InChIKeyBHHVOBNBNPYXAK-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.54
Rot. Bonds14

About 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 71599219) has the molecular formula C26H33FNO6P and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID71599219
Molecular FormulaC26H33FNO6P
Molecular Weight505.52 g/mol
Exact Mass505.20
IUPAC Name3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1F
InChIInChI=1S/C26H33FNO6P/c1-19(2)34-26-11-8-20(17-23(26)27)6-3-13-33-25-10-9-21(16-22(25)24-7-4-14-32-24)18-28-12-5-15-35(29,30)31/h4,7-11,14,16-17,19,28H,3,5-6,12-13,15,18H2,1-2H3,(H2,29,30,31)
InChIKeyBHHVOBNBNPYXAK-UHFFFAOYSA-N
XLogP5.54
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (CID 71599219) is 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is CC(C)Oc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1F.
What is the InChIKey of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is BHHVOBNBNPYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FNO6P/c1-19(2)34-26-11-8-20(17-23(26)27)6-3-13-33-25-10-9-21(16-22(25)24-7-4-14-32-24)18-28-12-5-15-35(29,30)31/h4,7-11,14,16-17,19,28H,3,5-6,12-13,15,18H2,1-2H3,(H2,29,30,31).
What are the key properties of 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 505.52 g/mol, XLogP of 5.54, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3-fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71599219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).