2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane

C24H18F4O2 — CID 139746551

IUPAC2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane
SMILESFc1c(F)c(-c2ccc(CC3CO3)cc2)c(F)c(-c2ccc(CC3CO3)cc2)c1F
InChIInChI=1S/C24H18F4O2/c25-21-19(15-5-1-13(2-6-15)9-17-11-29-17)22(26)24(28)23(27)20(21)16-7-3-14(4-8-16)10-18-12-30-18/h1-8,17-18H,9-12H2
InChIKeyLDUQZFCCFVIXNU-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.46
Rot. Bonds6

About 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane

2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane (PubChem CID 139746551) has the molecular formula C24H18F4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane
PubChem CID139746551
Molecular FormulaC24H18F4O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC Name2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane
SMILESFc1c(F)c(-c2ccc(CC3CO3)cc2)c(F)c(-c2ccc(CC3CO3)cc2)c1F
InChIInChI=1S/C24H18F4O2/c25-21-19(15-5-1-13(2-6-15)9-17-11-29-17)22(26)24(28)23(27)20(21)16-7-3-14(4-8-16)10-18-12-30-18/h1-8,17-18H,9-12H2
InChIKeyLDUQZFCCFVIXNU-UHFFFAOYSA-N
XLogP5.46
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane (CID 139746551) is 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane is Fc1c(F)c(-c2ccc(CC3CO3)cc2)c(F)c(-c2ccc(CC3CO3)cc2)c1F.
What is the InChIKey of 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane?
The InChIKey is LDUQZFCCFVIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4O2/c25-21-19(15-5-1-13(2-6-15)9-17-11-29-17)22(26)24(28)23(27)20(21)16-7-3-14(4-8-16)10-18-12-30-18/h1-8,17-18H,9-12H2.
What are the key properties of 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane?
2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane has a molecular weight of 414.40 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane is sourced from PubChem (CID 139746551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).