2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane

C52H48F14O6 — CID 160901668

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane
SMILESC=CC1CC2(C1)CC(C1COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC1)C2.CCC1CC2(C1)CC(C1COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC1)C2
InChIInChI=1S/C26H25F7O3.C26H23F7O3/c2*1-2-13-7-25(8-13)9-15(10-25)16-11-34-24(35-12-16)14-3-18(27)22(19(28)4-14)26(32,33)36-17-5-20(29)23(31)21(30)6-17/h3-6,13,15-16,24H,2,7-12H2,1H3;2-6,13,15-16,24H,1,7-12H2
InChIKeySPOWCMBMCJMYSR-UHFFFAOYSA-N
MW1034.92 g/mol
LogP14.55
Rot. Bonds12

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane (PubChem CID 160901668) has the molecular formula C52H48F14O6 and a molecular weight of 1034.92 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane
PubChem CID160901668
Molecular FormulaC52H48F14O6
Molecular Weight1034.92 g/mol
Exact Mass1034.32
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane
SMILESC=CC1CC2(C1)CC(C1COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC1)C2.CCC1CC2(C1)CC(C1COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC1)C2
InChIInChI=1S/C26H25F7O3.C26H23F7O3/c2*1-2-13-7-25(8-13)9-15(10-25)16-11-34-24(35-12-16)14-3-18(27)22(19(28)4-14)26(32,33)36-17-5-20(29)23(31)21(30)6-17/h3-6,13,15-16,24H,2,7-12H2,1H3;2-6,13,15-16,24H,1,7-12H2
InChIKeySPOWCMBMCJMYSR-UHFFFAOYSA-N
XLogP14.55
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.92
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 122577270
5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330021
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 122577039
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20653922
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene
CID 144687295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane (CID 160901668) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane is C=CC1CC2(C1)CC(C1COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC1)C2.CCC1CC2(C1)CC(C1COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC1)C2.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane?
The InChIKey is SPOWCMBMCJMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7O3.C26H23F7O3/c2*1-2-13-7-25(8-13)9-15(10-25)16-11-34-24(35-12-16)14-3-18(27)22(19(28)4-14)26(32,33)36-17-5-20(29)23(31)21(30)6-17/h3-6,13,15-16,24H,2,7-12H2,1H3;2-6,13,15-16,24H,1,7-12H2.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane has a molecular weight of 1034.92 g/mol, XLogP of 14.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane is sourced from PubChem (CID 160901668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).