1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene

C24H21F3O2 — CID 89140000

IUPAC1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene
SMILESCCOCc1ccc(-c2ccc(/C=C/c3ccc(OC)c(F)c3F)cc2)cc1F
InChIInChI=1S/C24H21F3O2/c1-3-29-15-20-11-10-19(14-21(20)25)17-7-4-16(5-8-17)6-9-18-12-13-22(28-2)24(27)23(18)26/h4-14H,3,15H2,1-2H3/b9-6+
InChIKeyFEELROACTCLPDL-RMKNXTFCSA-N
MW398.42 g/mol
LogP6.49
Rot. Bonds7

About 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene

1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 89140000) has the molecular formula C24H21F3O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene
PubChem CID89140000
Molecular FormulaC24H21F3O2
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene
SMILESCCOCc1ccc(-c2ccc(/C=C/c3ccc(OC)c(F)c3F)cc2)cc1F
InChIInChI=1S/C24H21F3O2/c1-3-29-15-20-11-10-19(14-21(20)25)17-7-4-16(5-8-17)6-9-18-12-13-22(28-2)24(27)23(18)26/h4-14H,3,15H2,1-2H3/b9-6+
InChIKeyFEELROACTCLPDL-RMKNXTFCSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89139958
[4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorophenyl]methanol
CID 76658350
1-[(E)-2-[4-(4-ethyl-3-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 58141784
1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 89124833
1-[(E)-2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 159752648
1-(4-ethenylphenyl)-4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 77470460
1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429683
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58141080
1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429766
1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 70946204
2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997622
[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl] 2,3-difluoro-4-(4-methoxyphenyl)benzoate
CID 89124625

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene (CID 89140000) is 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene is CCOCc1ccc(-c2ccc(/C=C/c3ccc(OC)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is FEELROACTCLPDL-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H21F3O2/c1-3-29-15-20-11-10-19(14-21(20)25)17-7-4-16(5-8-17)6-9-18-12-13-22(28-2)24(27)23(18)26/h4-14H,3,15H2,1-2H3/b9-6+.
What are the key properties of 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene?
1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 398.42 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 89140000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).