3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

C32H33FNO4P — CID 67777669

IUPAC3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(C#Cc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)c2cccc(F)c2)cc1C
InChIInChI=1S/C32H33FNO4P/c1-23-9-10-25(18-24(23)2)19-29(28-6-3-7-30(33)21-28)14-13-27-12-11-26(20-31(27)32-8-4-16-38-32)22-34-15-5-17-39(35,36)37/h3-4,6-12,16,18,20-21,29,34H,5,15,17,19,22H2,1-2H3,(H2,35,36,37)
InChIKeyHYVCMBKWDWJSGT-UHFFFAOYSA-N
MW545.59 g/mol
LogP6.74
Rot. Bonds10

About 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 67777669) has the molecular formula C32H33FNO4P and a molecular weight of 545.59 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID67777669
Molecular FormulaC32H33FNO4P
Molecular Weight545.59 g/mol
Exact Mass545.21
IUPAC Name3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(C#Cc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)c2cccc(F)c2)cc1C
InChIInChI=1S/C32H33FNO4P/c1-23-9-10-25(18-24(23)2)19-29(28-6-3-7-30(33)21-28)14-13-27-12-11-26(20-31(27)32-8-4-16-38-32)22-34-15-5-17-39(35,36)37/h3-4,6-12,16,18,20-21,29,34H,5,15,17,19,22H2,1-2H3,(H2,35,36,37)
InChIKeyHYVCMBKWDWJSGT-UHFFFAOYSA-N
XLogP6.74
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (CID 67777669) is 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is Cc1ccc(CC(C#Cc2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)c2cccc(F)c2)cc1C.
What is the InChIKey of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is HYVCMBKWDWJSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FNO4P/c1-23-9-10-25(18-24(23)2)19-29(28-6-3-7-30(33)21-28)14-13-27-12-11-26(20-31(27)32-8-4-16-38-32)22-34-15-5-17-39(35,36)37/h3-4,6-12,16,18,20-21,29,34H,5,15,17,19,22H2,1-2H3,(H2,35,36,37).
What are the key properties of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 545.59 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-ynyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 67777669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).