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

C27H35BrNO5P — CID 71598765

IUPAC3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Cc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1Br
InChIInChI=1S/C27H35BrNO5P/c1-20(2)15-23-8-6-21(17-26(23)28)5-3-12-34-27-9-7-22(16-25(27)24-10-13-33-19-24)18-29-11-4-14-35(30,31)32/h6-10,13,16-17,19-20,29H,3-5,11-12,14-15,18H2,1-2H3,(H2,30,31,32)
InChIKeyKROPLDOXCADFRP-UHFFFAOYSA-N
MW564.46 g/mol
LogP6.58
Rot. Bonds14

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

3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 71598765) has the molecular formula C27H35BrNO5P and a molecular weight of 564.46 g/mol. Its IUPAC name is 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID71598765
Molecular FormulaC27H35BrNO5P
Molecular Weight564.46 g/mol
Exact Mass563.14
IUPAC Name3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
SMILESCC(C)Cc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1Br
InChIInChI=1S/C27H35BrNO5P/c1-20(2)15-23-8-6-21(17-26(23)28)5-3-12-34-27-9-7-22(16-25(27)24-10-13-33-19-24)18-29-11-4-14-35(30,31)32/h6-10,13,16-17,19-20,29H,3-5,11-12,14-15,18H2,1-2H3,(H2,30,31,32)
InChIKeyKROPLDOXCADFRP-UHFFFAOYSA-N
XLogP6.58
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.46
LogP ≤ 56.58
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-[[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-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-[5-(2-Fluorophenyl)pentoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid
CID 71599902
3-[[4-[3-(3-Fluoro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 89638475
3-[[2-Fluoro-4-[5-(4-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 89638498
3-[[2-Fluoro-4-[5-(2-fluorophenyl)pentoxy]-5-(furan-3-yl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 89638526
3-[[4-[5-(2-Fluorophenyl)pentoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 89638576
3-[[3-(Furan-3-yl)-4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]propoxy]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 89638588

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid (CID 71598765) is 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid is CC(C)Cc1ccc(CCCOc2ccc(CNCCCP(=O)(O)O)cc2-c2ccoc2)cc1Br.
What is the InChIKey of 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is KROPLDOXCADFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrNO5P/c1-20(2)15-23-8-6-21(17-26(23)28)5-3-12-34-27-9-7-22(16-25(27)24-10-13-33-19-24)18-29-11-4-14-35(30,31)32/h6-10,13,16-17,19-20,29H,3-5,11-12,14-15,18H2,1-2H3,(H2,30,31,32).
What are the key properties of 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 564.46 g/mol, XLogP of 6.58, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[3-bromo-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-3-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71598765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).