5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane

C27H25ClF4O2S — CID 122500830

IUPAC5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane
SMILESCCCCOCC1COC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(Cl)c3)c(F)c2)SC1
InChIInChI=1S/C27H25ClF4O2S/c1-2-3-8-33-13-16-14-34-27(35-15-16)18-5-7-21(23(29)10-18)17-4-6-20(22(28)9-17)19-11-24(30)26(32)25(31)12-19/h4-7,9-12,16,27H,2-3,8,13-15H2,1H3
InChIKeyIZBOLZZPSAACIG-UHFFFAOYSA-N
MW525.01 g/mol
LogP8.43
Rot. Bonds8

About 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane

5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane (PubChem CID 122500830) has the molecular formula C27H25ClF4O2S and a molecular weight of 525.01 g/mol. Its IUPAC name is 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane.

Molecular Properties

Compound Name5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane
PubChem CID122500830
Molecular FormulaC27H25ClF4O2S
Molecular Weight525.01 g/mol
Exact Mass524.12
IUPAC Name5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane
SMILESCCCCOCC1COC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(Cl)c3)c(F)c2)SC1
InChIInChI=1S/C27H25ClF4O2S/c1-2-3-8-33-13-16-14-34-27(35-15-16)18-5-7-21(23(29)10-18)17-4-6-20(22(28)9-17)19-11-24(30)26(32)25(31)12-19/h4-7,9-12,16,27H,2-3,8,13-15H2,1H3
InChIKeyIZBOLZZPSAACIG-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate
CID 122500779
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
CID 122500556
5-(butoxymethyl)-2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dithiane
CID 134195733
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane
CID 122500682
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
CID 122500762
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane
CID 130191374
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane
CID 122500733
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane?
The IUPAC name of 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane (CID 122500830) is 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane.
What is the SMILES notation for 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane?
The canonical SMILES for 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane is CCCCOCC1COC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(Cl)c3)c(F)c2)SC1.
What is the InChIKey of 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane?
The InChIKey is IZBOLZZPSAACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4O2S/c1-2-3-8-33-13-16-14-34-27(35-15-16)18-5-7-21(23(29)10-18)17-4-6-20(22(28)9-17)19-11-24(30)26(32)25(31)12-19/h4-7,9-12,16,27H,2-3,8,13-15H2,1H3.
What are the key properties of 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane?
5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane has a molecular weight of 525.01 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-2-[4-[3-chloro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-1,3-oxathiane is sourced from PubChem (CID 122500830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).