[2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

C24H35F2N6O4P — CID 90721870

IUPAC[2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCc1cc(C(Cn2cncn2)(Cn2cncn2)OP(=O)(O)O)c(F)cc1F
InChIInChI=1S/C24H35F2N6O4P/c1-2-3-4-5-6-7-8-9-10-11-20-12-21(23(26)13-22(20)25)24(36-37(33,34)35,14-31-18-27-16-29-31)15-32-19-28-17-30-32/h12-13,16-19H,2-11,14-15H2,1H3,(H2,33,34,35)
InChIKeyHBACKKKZNSODSH-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.93
Rot. Bonds17

About [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

[2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate (PubChem CID 90721870) has the molecular formula C24H35F2N6O4P and a molecular weight of 540.55 g/mol. Its IUPAC name is [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
PubChem CID90721870
Molecular FormulaC24H35F2N6O4P
Molecular Weight540.55 g/mol
Exact Mass540.24
IUPAC Name[2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCc1cc(C(Cn2cncn2)(Cn2cncn2)OP(=O)(O)O)c(F)cc1F
InChIInChI=1S/C24H35F2N6O4P/c1-2-3-4-5-6-7-8-9-10-11-20-12-21(23(26)13-22(20)25)24(36-37(33,34)35,14-31-18-27-16-29-31)15-32-19-28-17-30-32/h12-13,16-19H,2-11,14-15H2,1H3,(H2,33,34,35)
InChIKeyHBACKKKZNSODSH-UHFFFAOYSA-N
XLogP4.93
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate (CID 90721870) is [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate is CCCCCCCCCCCc1cc(C(Cn2cncn2)(Cn2cncn2)OP(=O)(O)O)c(F)cc1F.
What is the InChIKey of [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
The InChIKey is HBACKKKZNSODSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N6O4P/c1-2-3-4-5-6-7-8-9-10-11-20-12-21(23(26)13-22(20)25)24(36-37(33,34)35,14-31-18-27-16-29-31)15-32-19-28-17-30-32/h12-13,16-19H,2-11,14-15H2,1H3,(H2,33,34,35).
What are the key properties of [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
[2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate has a molecular weight of 540.55 g/mol, XLogP of 4.93, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoro-5-undecylphenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90721870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).