3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid

C24H34ClFNO3P — CID 78324236

IUPAC3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCCc1ccc(CNCCCP(=O)(O)O)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H34ClFNO3P/c1-24(2,21-10-12-22(26)13-11-21)14-5-3-4-7-20-9-8-19(17-23(20)25)18-27-15-6-16-31(28,29)30/h8-13,17,27H,3-7,14-16,18H2,1-2H3,(H2,28,29,30)
InChIKeyYLBUIURQFSGYMN-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.22
Rot. Bonds13

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

3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78324236) has the molecular formula C24H34ClFNO3P and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78324236
Molecular FormulaC24H34ClFNO3P
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCCc1ccc(CNCCCP(=O)(O)O)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H34ClFNO3P/c1-24(2,21-10-12-22(26)13-11-21)14-5-3-4-7-20-9-8-19(17-23(20)25)18-27-15-6-16-31(28,29)30/h8-13,17,27H,3-7,14-16,18H2,1-2H3,(H2,28,29,30)
InChIKeyYLBUIURQFSGYMN-UHFFFAOYSA-N
XLogP6.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid (CID 78324236) is 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid is CC(C)(CCCCCc1ccc(CNCCCP(=O)(O)O)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is YLBUIURQFSGYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFNO3P/c1-24(2,21-10-12-22(26)13-11-21)14-5-3-4-7-20-9-8-19(17-23(20)25)18-27-15-6-16-31(28,29)30/h8-13,17,27H,3-7,14-16,18H2,1-2H3,(H2,28,29,30).
What are the key properties of 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 469.97 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78324236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).