tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate

C35H31Cl2F3N6O6 — CID 146664073

IUPACtert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate
SMILESCc1nc(C2OC3OC(c4ccccc4)OC3C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2OCC(=O)OC(C)(C)C)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C35H31Cl2F3N6O6/c1-17-41-32(46(43-17)25-14-20(36)10-11-21(25)37)31-29(48-16-26(47)52-35(2,3)4)28(30-34(50-31)51-33(49-30)18-8-6-5-7-9-18)45-15-24(42-44-45)19-12-22(38)27(40)23(39)13-19/h5-15,28-31,33-34H,16H2,1-4H3
InChIKeyFDKHMVQFGGFDLL-UHFFFAOYSA-N
MW759.57 g/mol
LogP7.04
Rot. Bonds8

About tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate

tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate (PubChem CID 146664073) has the molecular formula C35H31Cl2F3N6O6 and a molecular weight of 759.57 g/mol. Its IUPAC name is tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate
PubChem CID146664073
Molecular FormulaC35H31Cl2F3N6O6
Molecular Weight759.57 g/mol
Exact Mass758.16
IUPAC Nametert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate
SMILESCc1nc(C2OC3OC(c4ccccc4)OC3C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2OCC(=O)OC(C)(C)C)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C35H31Cl2F3N6O6/c1-17-41-32(46(43-17)25-14-20(36)10-11-21(25)37)31-29(48-16-26(47)52-35(2,3)4)28(30-34(50-31)51-33(49-30)18-8-6-5-7-9-18)45-15-24(42-44-45)19-12-22(38)27(40)23(39)13-19/h5-15,28-31,33-34H,16H2,1-4H3
InChIKeyFDKHMVQFGGFDLL-UHFFFAOYSA-N
XLogP7.04
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.57
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate (CID 146664073) is tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate is Cc1nc(C2OC3OC(c4ccccc4)OC3C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2OCC(=O)OC(C)(C)C)n(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate?
The InChIKey is FDKHMVQFGGFDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2F3N6O6/c1-17-41-32(46(43-17)25-14-20(36)10-11-21(25)37)31-29(48-16-26(47)52-35(2,3)4)28(30-34(50-31)51-33(49-30)18-8-6-5-7-9-18)45-15-24(42-44-45)19-12-22(38)27(40)23(39)13-19/h5-15,28-31,33-34H,16H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate?
tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate has a molecular weight of 759.57 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate is sourced from PubChem (CID 146664073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).