3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid

C27H33FNO3P — CID 67962049

IUPAC3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(c2cccc(F)c2)c2ccc(CNCCCP(=O)(O)O)cc2C)cc1C
InChIInChI=1S/C27H33FNO3P/c1-19-8-9-22(14-20(19)2)16-27(24-6-4-7-25(28)17-24)26-11-10-23(15-21(26)3)18-29-12-5-13-33(30,31)32/h4,6-11,14-15,17,27,29H,5,12-13,16,18H2,1-3H3,(H2,30,31,32)
InChIKeyPEOPIWDAFLZHDW-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.78
Rot. Bonds10

About 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid

3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid (PubChem CID 67962049) has the molecular formula C27H33FNO3P and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid
PubChem CID67962049
Molecular FormulaC27H33FNO3P
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(c2cccc(F)c2)c2ccc(CNCCCP(=O)(O)O)cc2C)cc1C
InChIInChI=1S/C27H33FNO3P/c1-19-8-9-22(14-20(19)2)16-27(24-6-4-7-25(28)17-24)26-11-10-23(15-21(26)3)18-29-12-5-13-33(30,31)32/h4,6-11,14-15,17,27,29H,5,12-13,16,18H2,1-3H3,(H2,30,31,32)
InChIKeyPEOPIWDAFLZHDW-UHFFFAOYSA-N
XLogP5.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.78
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-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid (CID 67962049) is 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid is Cc1ccc(CC(c2cccc(F)c2)c2ccc(CNCCCP(=O)(O)O)cc2C)cc1C.
What is the InChIKey of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The InChIKey is PEOPIWDAFLZHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FNO3P/c1-19-8-9-22(14-20(19)2)16-27(24-6-4-7-25(28)17-24)26-11-10-23(15-21(26)3)18-29-12-5-13-33(30,31)32/h4,6-11,14-15,17,27,29H,5,12-13,16,18H2,1-3H3,(H2,30,31,32).
What are the key properties of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid?
3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid has a molecular weight of 469.54 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-methylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 67962049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).