2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane

C27H25F5O3 — CID 118594178

IUPAC2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3F)c(F)c2)OC1
InChIInChI=1S/C27H25F5O3/c1-3-11-27(32)14-34-26(35-15-27)17-6-8-20(22(29)13-17)19-7-5-16(12-21(19)28)18-9-10-23(33-4-2)25(31)24(18)30/h5-10,12-13,26H,3-4,11,14-15H2,1-2H3
InChIKeyPSGXZANDYNDJDZ-UHFFFAOYSA-N
MW492.48 g/mol
LogP7.53
Rot. Bonds7

About 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594178) has the molecular formula C27H25F5O3 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594178
Molecular FormulaC27H25F5O3
Molecular Weight492.48 g/mol
Exact Mass492.17
IUPAC Name2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3F)c(F)c2)OC1
InChIInChI=1S/C27H25F5O3/c1-3-11-27(32)14-34-26(35-15-27)17-6-8-20(22(29)13-17)19-7-5-16(12-21(19)28)18-9-10-23(33-4-2)25(31)24(18)30/h5-10,12-13,26H,3-4,11,14-15H2,1-2H3
InChIKeyPSGXZANDYNDJDZ-UHFFFAOYSA-N
XLogP7.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-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

Related Compounds

2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594158
5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 118594159
2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594214
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
CID 118594081
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594178) is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3F)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is PSGXZANDYNDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O3/c1-3-11-27(32)14-34-26(35-15-27)17-6-8-20(22(29)13-17)19-7-5-16(12-21(19)28)18-9-10-23(33-4-2)25(31)24(18)30/h5-10,12-13,26H,3-4,11,14-15H2,1-2H3.
What are the key properties of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 492.48 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).