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

C30H33FNO4P — CID 67962042

IUPAC3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(c2cccc(F)c2)c2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1C
InChIInChI=1S/C30H33FNO4P/c1-21-9-10-23(16-22(21)2)17-28(25-6-3-7-26(31)19-25)27-12-11-24(18-29(27)30-8-4-14-36-30)20-32-13-5-15-37(33,34)35/h3-4,6-12,14,16,18-19,28,32H,5,13,15,17,20H2,1-2H3,(H2,33,34,35)
InChIKeyGUHOVUIYRRDXRH-UHFFFAOYSA-N
MW521.57 g/mol
LogP6.73
Rot. Bonds11

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

3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 67962042) has the molecular formula C30H33FNO4P and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID67962042
Molecular FormulaC30H33FNO4P
Molecular Weight521.57 g/mol
Exact Mass521.21
IUPAC Name3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESCc1ccc(CC(c2cccc(F)c2)c2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1C
InChIInChI=1S/C30H33FNO4P/c1-21-9-10-23(16-22(21)2)17-28(25-6-3-7-26(31)19-25)27-12-11-24(18-29(27)30-8-4-14-36-30)20-32-13-5-15-37(33,34)35/h3-4,6-12,14,16,18-19,28,32H,5,13,15,17,20H2,1-2H3,(H2,33,34,35)
InChIKeyGUHOVUIYRRDXRH-UHFFFAOYSA-N
XLogP6.73
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (CID 67962042) is 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is Cc1ccc(CC(c2cccc(F)c2)c2ccc(CNCCCP(=O)(O)O)cc2-c2ccco2)cc1C.
What is the InChIKey of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is GUHOVUIYRRDXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FNO4P/c1-21-9-10-23(16-22(21)2)17-28(25-6-3-7-26(31)19-25)27-12-11-24(18-29(27)30-8-4-14-36-30)20-32-13-5-15-37(33,34)35/h3-4,6-12,14,16,18-19,28,32H,5,13,15,17,20H2,1-2H3,(H2,33,34,35).
What are the key properties of 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 521.57 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 67962042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).