(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate

C35H34F6O5 — CID 88990953

IUPAC(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
SMILESCCCCCC12COC(C3CCC(c4ccc(-c5cc(F)c(C(=O)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C35H34F6O5/c1-2-3-4-11-34-17-43-35(44-18-34,45-19-34)23-8-5-20(6-9-23)21-7-10-25(26(36)12-21)22-13-27(37)31(28(38)14-22)33(42)46-24-15-29(39)32(41)30(40)16-24/h7,10,12-16,20,23H,2-6,8-9,11,17-19H2,1H3
InChIKeyKNNAXSSLVMUBLQ-UHFFFAOYSA-N
MW648.64 g/mol
LogP8.98
Rot. Bonds9

About (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate (PubChem CID 88990953) has the molecular formula C35H34F6O5 and a molecular weight of 648.64 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
PubChem CID88990953
Molecular FormulaC35H34F6O5
Molecular Weight648.64 g/mol
Exact Mass648.23
IUPAC Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
SMILESCCCCCC12COC(C3CCC(c4ccc(-c5cc(F)c(C(=O)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C35H34F6O5/c1-2-3-4-11-34-17-43-35(44-18-34,45-19-34)23-8-5-20(6-9-23)21-7-10-25(26(36)12-21)22-13-27(37)31(28(38)14-22)33(42)46-24-15-29(39)32(41)30(40)16-24/h7,10,12-16,20,23H,2-6,8-9,11,17-19H2,1H3
InChIKeyKNNAXSSLVMUBLQ-UHFFFAOYSA-N
XLogP8.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725169
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725216
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
CID 88990811
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810720
[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
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990775
4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810857
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-ol
CID 141391242
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
CID 130191423

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate (CID 88990953) is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate is CCCCCC12COC(C3CCC(c4ccc(-c5cc(F)c(C(=O)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)CC3)(OC1)OC2.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate?
The InChIKey is KNNAXSSLVMUBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6O5/c1-2-3-4-11-34-17-43-35(44-18-34,45-19-34)23-8-5-20(6-9-23)21-7-10-25(26(36)12-21)22-13-27(37)31(28(38)14-22)33(42)46-24-15-29(39)32(41)30(40)16-24/h7,10,12-16,20,23H,2-6,8-9,11,17-19H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate?
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate has a molecular weight of 648.64 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate is sourced from PubChem (CID 88990953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).