2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane

C24H21F3O2 — CID 88977870

IUPAC2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
SMILESCCCc1ccc(COc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C24H21F3O2/c1-2-3-15-4-5-17(21(25)12-15)13-28-18-8-6-16(7-9-18)19-10-11-20(22-14-29-22)24(27)23(19)26/h4-12,22H,2-3,13-14H2,1H3
InChIKeyQLKGXIICZVUGNV-UHFFFAOYSA-N
MW398.42 g/mol
LogP6.37
Rot. Bonds7

About 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane

2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane (PubChem CID 88977870) has the molecular formula C24H21F3O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
PubChem CID88977870
Molecular FormulaC24H21F3O2
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
SMILESCCCc1ccc(COc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C24H21F3O2/c1-2-3-15-4-5-17(21(25)12-15)13-28-18-8-6-16(7-9-18)19-10-11-20(22-14-29-22)24(27)23(19)26/h4-12,22H,2-3,13-14H2,1H3
InChIKeyQLKGXIICZVUGNV-UHFFFAOYSA-N
XLogP6.37
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane
CID 88963639
1-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]methoxy]-2-fluorophenyl]butan-1-ol
CID 88977796
1,2-difluoro-4-[[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]methoxy]benzene
CID 18513414
2-[3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]oxirane
CID 89145644
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
1-[4-[2,3-difluoro-4-[4-[[3-fluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]phenyl]cyclohexyl]butan-1-ol
CID 89124791
2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
CID 89124613
3-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-3-fluorophenyl]ethyl]oxane
CID 88571676

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane (CID 88977870) is 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane is CCCc1ccc(COc2ccc(-c3ccc(C4CO4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane?
The InChIKey is QLKGXIICZVUGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O2/c1-2-3-15-4-5-17(21(25)12-15)13-28-18-8-6-16(7-9-18)19-10-11-20(22-14-29-22)24(27)23(19)26/h4-12,22H,2-3,13-14H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane?
2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane has a molecular weight of 398.42 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane is sourced from PubChem (CID 88977870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).