[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid

C22H32FNO7P2 — CID 71536888

IUPAC[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid
SMILESCC(C)(C)c1cc(NC(c2ccc(F)cc2)C(P(=O)(O)O)P(=O)(O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H32FNO7P2/c1-21(2,3)14-11-16(22(4,5)6)19(25)17(12-14)24-18(13-7-9-15(23)10-8-13)20(32(26,27)28)33(29,30)31/h7-12,18,20,24-25H,1-6H3,(H2,26,27,28)(H2,29,30,31)
InChIKeyICEJMUNNXKJVAF-UHFFFAOYSA-N
MW503.44 g/mol
LogP4.96
Rot. Bonds6

About [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid

[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid (PubChem CID 71536888) has the molecular formula C22H32FNO7P2 and a molecular weight of 503.44 g/mol. Its IUPAC name is [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid
PubChem CID71536888
Molecular FormulaC22H32FNO7P2
Molecular Weight503.44 g/mol
Exact Mass503.16
IUPAC Name[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid
SMILESCC(C)(C)c1cc(NC(c2ccc(F)cc2)C(P(=O)(O)O)P(=O)(O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H32FNO7P2/c1-21(2,3)14-11-16(22(4,5)6)19(25)17(12-14)24-18(13-7-9-15(23)10-8-13)20(32(26,27)28)33(29,30)31/h7-12,18,20,24-25H,1-6H3,(H2,26,27,28)(H2,29,30,31)
InChIKeyICEJMUNNXKJVAF-UHFFFAOYSA-N
XLogP4.96
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 54.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid (CID 71536888) is [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid is CC(C)(C)c1cc(NC(c2ccc(F)cc2)C(P(=O)(O)O)P(=O)(O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is ICEJMUNNXKJVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO7P2/c1-21(2,3)14-11-16(22(4,5)6)19(25)17(12-14)24-18(13-7-9-15(23)10-8-13)20(32(26,27)28)33(29,30)31/h7-12,18,20,24-25H,1-6H3,(H2,26,27,28)(H2,29,30,31).
What are the key properties of [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid?
[2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 503.44 g/mol, XLogP of 4.96, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-ditert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 71536888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).