2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane

C30H32F10O3 — CID 20656624

IUPAC2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3cc(F)c(-c4ccc(OC(F)(F)C(F)(F)C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C30H32F10O3/c1-2-3-18-15-41-26(42-16-18)11-6-17-4-7-19(8-5-17)21-13-23(32)27(24(33)14-21)20-9-10-25(22(31)12-20)43-30(39,40)28(34,35)29(36,37)38/h9-10,12-14,17-19,26H,2-8,11,15-16H2,1H3
InChIKeyDPZKDMXGNPWPCT-UHFFFAOYSA-N
MW630.56 g/mol
LogP9.78
Rot. Bonds10

About 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656624) has the molecular formula C30H32F10O3 and a molecular weight of 630.56 g/mol. Its IUPAC name is 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656624
Molecular FormulaC30H32F10O3
Molecular Weight630.56 g/mol
Exact Mass630.22
IUPAC Name2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3cc(F)c(-c4ccc(OC(F)(F)C(F)(F)C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C30H32F10O3/c1-2-3-18-15-41-26(42-16-18)11-6-17-4-7-19(8-5-17)21-13-23(32)27(24(33)14-21)20-9-10-25(22(31)12-20)43-30(39,40)28(34,35)29(36,37)38/h9-10,12-14,17-19,26H,2-8,11,15-16H2,1H3
InChIKeyDPZKDMXGNPWPCT-UHFFFAOYSA-N
XLogP9.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (CID 20656624) is 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCC2CCC(c3cc(F)c(-c4ccc(OC(F)(F)C(F)(F)C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is DPZKDMXGNPWPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F10O3/c1-2-3-18-15-41-26(42-16-18)11-6-17-4-7-19(8-5-17)21-13-23(32)27(24(33)14-21)20-9-10-25(22(31)12-20)43-30(39,40)28(34,35)29(36,37)38/h9-10,12-14,17-19,26H,2-8,11,15-16H2,1H3.
What are the key properties of 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 630.56 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,5-difluoro-4-[3-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]phenyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).