3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid

C24H32ClF3NO3P — CID 78323627

IUPAC3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCCc1c(F)cc(CNCCCP(=O)(O)O)c(F)c1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H32ClF3NO3P/c1-24(2,18-8-10-19(26)11-9-18)12-5-3-4-7-20-21(27)15-17(23(28)22(20)25)16-29-13-6-14-33(30,31)32/h8-11,15,29H,3-7,12-14,16H2,1-2H3,(H2,30,31,32)
InChIKeyMJDVJLBHOXEPSF-UHFFFAOYSA-N
MW505.95 g/mol
LogP6.50
Rot. Bonds13

About 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid

3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78323627) has the molecular formula C24H32ClF3NO3P and a molecular weight of 505.95 g/mol. Its IUPAC name is 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78323627
Molecular FormulaC24H32ClF3NO3P
Molecular Weight505.95 g/mol
Exact Mass505.18
IUPAC Name3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCCc1c(F)cc(CNCCCP(=O)(O)O)c(F)c1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H32ClF3NO3P/c1-24(2,18-8-10-19(26)11-9-18)12-5-3-4-7-20-21(27)15-17(23(28)22(20)25)16-29-13-6-14-33(30,31)32/h8-11,15,29H,3-7,12-14,16H2,1-2H3,(H2,30,31,32)
InChIKeyMJDVJLBHOXEPSF-UHFFFAOYSA-N
XLogP6.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid (CID 78323627) is 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid is CC(C)(CCCCCc1c(F)cc(CNCCCP(=O)(O)O)c(F)c1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is MJDVJLBHOXEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF3NO3P/c1-24(2,18-8-10-19(26)11-9-18)12-5-3-4-7-20-21(27)15-17(23(28)22(20)25)16-29-13-6-14-33(30,31)32/h8-11,15,29H,3-7,12-14,16H2,1-2H3,(H2,30,31,32).
What are the key properties of 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 505.95 g/mol, XLogP of 6.50, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).