1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane

C30H27F7O3 — CID 146252263

IUPAC1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCCCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C30H27F7O3/c1-2-3-4-9-28-10-11-29(38-16-28,39-17-28)20-7-5-18(6-8-20)19-12-22(31)26(23(32)13-19)30(36,37)40-21-14-24(33)27(35)25(34)15-21/h5-8,12-15H,2-4,9-11,16-17H2,1H3
InChIKeyKHUAXIXUTOBCIF-UHFFFAOYSA-N
MW568.53 g/mol
LogP8.74
Rot. Bonds9

About 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 146252263) has the molecular formula C30H27F7O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID146252263
Molecular FormulaC30H27F7O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCCCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C30H27F7O3/c1-2-3-4-9-28-10-11-29(38-16-28,39-17-28)20-7-5-18(6-8-20)19-12-22(31)26(23(32)13-19)30(36,37)40-21-14-24(33)27(35)25(34)15-21/h5-8,12-15H,2-4,9-11,16-17H2,1H3
InChIKeyKHUAXIXUTOBCIF-UHFFFAOYSA-N
XLogP8.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 58.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane (CID 146252263) is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane is CCCCCC12CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2.
What is the InChIKey of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is KHUAXIXUTOBCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F7O3/c1-2-3-4-9-28-10-11-29(38-16-28,39-17-28)20-7-5-18(6-8-20)19-12-22(31)26(23(32)13-19)30(36,37)40-21-14-24(33)27(35)25(34)15-21/h5-8,12-15H,2-4,9-11,16-17H2,1H3.
What are the key properties of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane?
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 568.53 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 146252263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).