2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane

C28H30F4O — CID 166704296

IUPAC2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane
SMILESCC1CC(C2CCC(C3CC=C(c4ccc(-c5ccc(F)c(F)c5F)c(F)c4)CC3)OC2)C1
InChIInChI=1S/C28H30F4O/c1-16-12-21(13-16)20-7-11-26(33-15-20)18-4-2-17(3-5-18)19-6-8-22(25(30)14-19)23-9-10-24(29)28(32)27(23)31/h2,6,8-10,14,16,18,20-21,26H,3-5,7,11-13,15H2,1H3
InChIKeyYPMGOLKRPQFLBI-UHFFFAOYSA-N
MW458.54 g/mol
LogP7.93
Rot. Bonds4

About 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane

2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane (PubChem CID 166704296) has the molecular formula C28H30F4O and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane
PubChem CID166704296
Molecular FormulaC28H30F4O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane
SMILESCC1CC(C2CCC(C3CC=C(c4ccc(-c5ccc(F)c(F)c5F)c(F)c4)CC3)OC2)C1
InChIInChI=1S/C28H30F4O/c1-16-12-21(13-16)20-7-11-26(33-15-20)18-4-2-17(3-5-18)19-6-8-22(25(30)14-19)23-9-10-24(29)28(32)27(23)31/h2,6,8-10,14,16,18,20-21,26H,3-5,7,11-13,15H2,1H3
InChIKeyYPMGOLKRPQFLBI-UHFFFAOYSA-N
XLogP7.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 155125121
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
CID 143772861
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol
CID 88967531
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene
CID 67739102
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 70820677
1-ethyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738525
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67739029
5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine
CID 59257074
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
CID 88857796
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1,2-difluorobenzene
CID 102396639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane?
The IUPAC name of 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane (CID 166704296) is 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane.
What is the SMILES notation for 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane?
The canonical SMILES for 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane is CC1CC(C2CCC(C3CC=C(c4ccc(-c5ccc(F)c(F)c5F)c(F)c4)CC3)OC2)C1.
What is the InChIKey of 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane?
The InChIKey is YPMGOLKRPQFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O/c1-16-12-21(13-16)20-7-11-26(33-15-20)18-4-2-17(3-5-18)19-6-8-22(25(30)14-19)23-9-10-24(29)28(32)27(23)31/h2,6,8-10,14,16,18,20-21,26H,3-5,7,11-13,15H2,1H3.
What are the key properties of 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane?
2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane has a molecular weight of 458.54 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane is sourced from PubChem (CID 166704296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).