3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid

C24H23F3N3O2P — CID 166652186

IUPAC3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid
SMILESCC/N=N/c1cc(-c2c(F)c(F)c(-c3cccc(CNC)c3)c(P)c2F)cc(C(=O)O)c1C
InChIInChI=1S/C24H23F3N3O2P/c1-4-29-30-17-10-15(9-16(12(17)2)24(31)32)18-20(25)21(26)19(23(33)22(18)27)14-7-5-6-13(8-14)11-28-3/h5-10,28H,4,11,33H2,1-3H3,(H,31,32)/b30-29+
InChIKeyCATFDSYZZSEGDC-QVIHXGFCSA-N
MW473.44 g/mol
LogP5.77
Rot. Bonds7

About 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid

3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid (PubChem CID 166652186) has the molecular formula C24H23F3N3O2P and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid.

Molecular Properties

Compound Name3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid
PubChem CID166652186
Molecular FormulaC24H23F3N3O2P
Molecular Weight473.44 g/mol
Exact Mass473.15
IUPAC Name3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid
SMILESCC/N=N/c1cc(-c2c(F)c(F)c(-c3cccc(CNC)c3)c(P)c2F)cc(C(=O)O)c1C
InChIInChI=1S/C24H23F3N3O2P/c1-4-29-30-17-10-15(9-16(12(17)2)24(31)32)18-20(25)21(26)19(23(33)22(18)27)14-7-5-6-13(8-14)11-28-3/h5-10,28H,4,11,33H2,1-3H3,(H,31,32)/b30-29+
InChIKeyCATFDSYZZSEGDC-QVIHXGFCSA-N
XLogP5.77
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid?
The IUPAC name of 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid (CID 166652186) is 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid.
What is the SMILES notation for 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid?
The canonical SMILES for 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid is CC/N=N/c1cc(-c2c(F)c(F)c(-c3cccc(CNC)c3)c(P)c2F)cc(C(=O)O)c1C.
What is the InChIKey of 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid?
The InChIKey is CATFDSYZZSEGDC-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H23F3N3O2P/c1-4-29-30-17-10-15(9-16(12(17)2)24(31)32)18-20(25)21(26)19(23(33)22(18)27)14-7-5-6-13(8-14)11-28-3/h5-10,28H,4,11,33H2,1-3H3,(H,31,32)/b30-29+.
What are the key properties of 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid?
3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid has a molecular weight of 473.44 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyldiazenyl)-2-methyl-5-[2,3,6-trifluoro-4-[3-(methylaminomethyl)phenyl]-5-phosphanylphenyl]benzoic acid is sourced from PubChem (CID 166652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).