3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid

C28H33FNO3P — CID 67777247

IUPAC3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(C=Cc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(F)c2)cc1C
InChIInChI=1S/C28H33FNO3P/c1-21-7-8-25(17-22(21)2)18-27(26-5-3-6-28(29)19-26)14-13-23-9-11-24(12-10-23)20-30-15-4-16-34(31,32)33/h3,5-14,17,19,27,30H,4,15-16,18,20H2,1-2H3,(H2,31,32,33)
InChIKeyXFJSBBVGDXWAIW-UHFFFAOYSA-N
MW481.55 g/mol
LogP6.14
Rot. Bonds11

About 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 67777247) has the molecular formula C28H33FNO3P and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid
PubChem CID67777247
Molecular FormulaC28H33FNO3P
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(C=Cc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(F)c2)cc1C
InChIInChI=1S/C28H33FNO3P/c1-21-7-8-25(17-22(21)2)18-27(26-5-3-6-28(29)19-26)14-13-23-9-11-24(12-10-23)20-30-15-4-16-34(31,32)33/h3,5-14,17,19,27,30H,4,15-16,18,20H2,1-2H3,(H2,31,32,33)
InChIKeyXFJSBBVGDXWAIW-UHFFFAOYSA-N
XLogP6.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.14
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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Related Compounds

3-[(4-nonylphenyl)methylamino]propylphosphonic Acid
CID 11725751
[3-(4-Octyl-benzylamino)-propyl]-phosphonic acid
CID 10149985
{3-[(4''-Hexyl-biphenyl-4-ylmethyl)-amino]-propyl}-phosphonic acid
CID 10287365
[(1S,3S)-3-(4-Nonyl-benzylamino)-cyclohexyl]-phosphonic acid
CID 44394273
Methyl-[3-(4-nonyl-benzylamino)-propyl]-phosphinic acid
CID 10286857
3-[[4-[4-(3,5-Difluorophenyl)-5-(3,4-dimethylphenyl)pentyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 71711503
Methyl-[3-[(4-octylphenyl)methylamino]propyl]phosphinic acid
CID 137651211
[2-[(3-Phenylphenyl)methylamino]-1-phosphonoethyl]phosphonic acid
CID 44416313
[(Benzylamino)(naphthalen-1-yl)methyl]phosphonic acid
CID 44309396
[(S)-(4-fluorophenyl)-[2-(4-fluorophenyl)ethylamino]methyl]phosphonic acid
CID 25627955
[(S)-(4-fluorophenyl)-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]methyl]phosphonic acid
CID 25628008
[(S)-phenyl-[[(2R)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25658059

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid (CID 67777247) is 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid is Cc1ccc(CC(C=Cc2ccc(CNCCCP(=O)(O)O)cc2)c2cccc(F)c2)cc1C.
What is the InChIKey of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is XFJSBBVGDXWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FNO3P/c1-21-7-8-25(17-22(21)2)18-27(26-5-3-6-28(29)19-26)14-13-23-9-11-24(12-10-23)20-30-15-4-16-34(31,32)33/h3,5-14,17,19,27,30H,4,15-16,18,20H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 481.55 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 67777247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).