1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole

C36H32F3N3O5 — CID 155005697

IUPAC1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn(C3C(OCc4ccccc4)C(COCc4ccccc4)OC4(CO4)C3OCc3ccccc3)nn2)cc(F)c1F
InChIInChI=1S/C36H32F3N3O5/c37-28-16-27(17-29(38)32(28)39)30-18-42(41-40-30)33-34(44-20-25-12-6-2-7-13-25)31(22-43-19-24-10-4-1-5-11-24)47-36(23-46-36)35(33)45-21-26-14-8-3-9-15-26/h1-18,31,33-35H,19-23H2
InChIKeyMOXZJRXRFPPFBB-UHFFFAOYSA-N
MW643.66 g/mol
LogP6.42
Rot. Bonds12

About 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole

1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 155005697) has the molecular formula C36H32F3N3O5 and a molecular weight of 643.66 g/mol. Its IUPAC name is 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole
PubChem CID155005697
Molecular FormulaC36H32F3N3O5
Molecular Weight643.66 g/mol
Exact Mass643.23
IUPAC Name1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn(C3C(OCc4ccccc4)C(COCc4ccccc4)OC4(CO4)C3OCc3ccccc3)nn2)cc(F)c1F
InChIInChI=1S/C36H32F3N3O5/c37-28-16-27(17-29(38)32(28)39)30-18-42(41-40-30)33-34(44-20-25-12-6-2-7-13-25)31(22-43-19-24-10-4-1-5-11-24)47-36(23-46-36)35(33)45-21-26-14-8-3-9-15-26/h1-18,31,33-35H,19-23H2
InChIKeyMOXZJRXRFPPFBB-UHFFFAOYSA-N
XLogP6.42
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole (CID 155005697) is 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole is Fc1cc(-c2cn(C3C(OCc4ccccc4)C(COCc4ccccc4)OC4(CO4)C3OCc3ccccc3)nn2)cc(F)c1F.
What is the InChIKey of 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is MOXZJRXRFPPFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N3O5/c37-28-16-27(17-29(38)32(28)39)30-18-42(41-40-30)33-34(44-20-25-12-6-2-7-13-25)31(22-43-19-24-10-4-1-5-11-24)47-36(23-46-36)35(33)45-21-26-14-8-3-9-15-26/h1-18,31,33-35H,19-23H2.
What are the key properties of 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole?
1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 643.66 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,8-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 155005697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).