bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol

C26H29F2N3O5 — CID 89315912

IUPACbis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol
SMILESC#CCOCCOCCOCCOCCn1cc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nn1
InChIInChI=1S/C26H29F2N3O5/c1-2-12-33-14-16-35-18-19-36-17-15-34-13-11-31-20-25(29-30-31)26(32,21-3-7-23(27)8-4-21)22-5-9-24(28)10-6-22/h1,3-10,20,32H,11-19H2
InChIKeyWAYGANRJZNVRAT-UHFFFAOYSA-N
MW501.53 g/mol
LogP2.54
Rot. Bonds16

About bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol

bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol (PubChem CID 89315912) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol
PubChem CID89315912
Molecular FormulaC26H29F2N3O5
Molecular Weight501.53 g/mol
Exact Mass501.21
IUPAC Namebis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol
SMILESC#CCOCCOCCOCCOCCn1cc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nn1
InChIInChI=1S/C26H29F2N3O5/c1-2-12-33-14-16-35-18-19-36-17-15-34-13-11-31-20-25(29-30-31)26(32,21-3-7-23(27)8-4-21)22-5-9-24(28)10-6-22/h1,3-10,20,32H,11-19H2
InChIKeyWAYGANRJZNVRAT-UHFFFAOYSA-N
XLogP2.54
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol?
The IUPAC name of bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol (CID 89315912) is bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol.
What is the SMILES notation for bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol?
The canonical SMILES for bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol is C#CCOCCOCCOCCOCCn1cc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nn1.
What is the InChIKey of bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol?
The InChIKey is WAYGANRJZNVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-2-12-33-14-16-35-18-19-36-17-15-34-13-11-31-20-25(29-30-31)26(32,21-3-7-23(27)8-4-21)22-5-9-24(28)10-6-22/h1,3-10,20,32H,11-19H2.
What are the key properties of bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol?
bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol has a molecular weight of 501.53 g/mol, XLogP of 2.54, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol is sourced from PubChem (CID 89315912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).