2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane

C30H25F3O — CID 89124613

IUPAC2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
SMILESCCc1ccc(-c2ccc(-c3ccc(CCc4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H25F3O/c1-2-19-3-8-21(9-4-19)25-15-16-26(30(33)29(25)32)22-10-5-20(6-11-22)7-12-23-13-14-24(17-27(23)31)28-18-34-28/h3-6,8-11,13-17,28H,2,7,12,18H2,1H3
InChIKeyNRYTVAWMLRILQQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP7.86
Rot. Bonds7

About 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane

2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane (PubChem CID 89124613) has the molecular formula C30H25F3O and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
PubChem CID89124613
Molecular FormulaC30H25F3O
Molecular Weight458.52 g/mol
Exact Mass458.19
IUPAC Name2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
SMILESCCc1ccc(-c2ccc(-c3ccc(CCc4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H25F3O/c1-2-19-3-8-21(9-4-19)25-15-16-26(30(33)29(25)32)22-10-5-20(6-11-22)7-12-23-13-14-24(17-27(23)31)28-18-34-28/h3-6,8-11,13-17,28H,2,7,12,18H2,1H3
InChIKeyNRYTVAWMLRILQQ-UHFFFAOYSA-N
XLogP7.86
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2,3-difluoro-4-[4-[2-[2-fluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]ethanol
CID 89124581
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
CID 88953422
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethyl]phenyl]-2-fluorophenyl]oxirane
CID 88963700
2-[2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]phenyl]phenyl]oxirane
CID 88977870
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208
2-(4-ethylphenyl)oxirane
CID 10374595
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
CID 118909760
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane?
The IUPAC name of 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane (CID 89124613) is 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane.
What is the SMILES notation for 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane?
The canonical SMILES for 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane is CCc1ccc(-c2ccc(-c3ccc(CCc4ccc(C5CO5)cc4F)cc3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane?
The InChIKey is NRYTVAWMLRILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O/c1-2-19-3-8-21(9-4-19)25-15-16-26(30(33)29(25)32)22-10-5-20(6-11-22)7-12-23-13-14-24(17-27(23)31)28-18-34-28/h3-6,8-11,13-17,28H,2,7,12,18H2,1H3.
What are the key properties of 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane?
2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane has a molecular weight of 458.52 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 89124613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).