1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene

C22H27FO2 — CID 90827739

IUPAC1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene
SMILESCOCCCc1cc(C=Cc2ccc(F)cc2)cc(CCCOC)c1
InChIInChI=1S/C22H27FO2/c1-24-13-3-5-19-15-20(6-4-14-25-2)17-21(16-19)8-7-18-9-11-22(23)12-10-18/h7-12,15-17H,3-6,13-14H2,1-2H3
InChIKeyQRAIRSIKPOYOQU-UHFFFAOYSA-N
MW342.45 g/mol
LogP5.15
Rot. Bonds10

About 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene

1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene (PubChem CID 90827739) has the molecular formula C22H27FO2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene
PubChem CID90827739
Molecular FormulaC22H27FO2
Molecular Weight342.45 g/mol
Exact Mass342.20
IUPAC Name1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene
SMILESCOCCCc1cc(C=Cc2ccc(F)cc2)cc(CCCOC)c1
InChIInChI=1S/C22H27FO2/c1-24-13-3-5-19-15-20(6-4-14-25-2)17-21(16-19)8-7-18-9-11-22(23)12-10-18/h7-12,15-17H,3-6,13-14H2,1-2H3
InChIKeyQRAIRSIKPOYOQU-UHFFFAOYSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene?
The IUPAC name of 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene (CID 90827739) is 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene is COCCCc1cc(C=Cc2ccc(F)cc2)cc(CCCOC)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene?
The InChIKey is QRAIRSIKPOYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO2/c1-24-13-3-5-19-15-20(6-4-14-25-2)17-21(16-19)8-7-18-9-11-22(23)12-10-18/h7-12,15-17H,3-6,13-14H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene?
1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene has a molecular weight of 342.45 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethenyl]-3,5-bis(3-methoxypropyl)benzene is sourced from PubChem (CID 90827739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).