1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene

C21H24F2O — CID 20621671

IUPAC1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
SMILESC=CCCc1ccc(-c2ccc(OCCCCC)c(F)c2F)cc1
InChIInChI=1S/C21H24F2O/c1-3-5-7-15-24-19-14-13-18(20(22)21(19)23)17-11-9-16(10-12-17)8-6-4-2/h4,9-14H,2-3,5-8,15H2,1H3
InChIKeyVTZBPVUXBZDVBY-UHFFFAOYSA-N
MW330.42 g/mol
LogP6.32
Rot. Bonds9

About 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene

1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene (PubChem CID 20621671) has the molecular formula C21H24F2O and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

Compound Name1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
PubChem CID20621671
Molecular FormulaC21H24F2O
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
SMILESC=CCCc1ccc(-c2ccc(OCCCCC)c(F)c2F)cc1
InChIInChI=1S/C21H24F2O/c1-3-5-7-15-24-19-14-13-18(20(22)21(19)23)17-11-9-16(10-12-17)8-6-4-2/h4,9-14H,2-3,5-8,15H2,1H3
InChIKeyVTZBPVUXBZDVBY-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
CID 20726293
CID 20726293
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene?
The IUPAC name of 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene (CID 20621671) is 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene.
What is the SMILES notation for 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene?
The canonical SMILES for 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene is C=CCCc1ccc(-c2ccc(OCCCCC)c(F)c2F)cc1.
What is the InChIKey of 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene?
The InChIKey is VTZBPVUXBZDVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O/c1-3-5-7-15-24-19-14-13-18(20(22)21(19)23)17-11-9-16(10-12-17)8-6-4-2/h4,9-14H,2-3,5-8,15H2,1H3.
What are the key properties of 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene?
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene has a molecular weight of 330.42 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene is sourced from PubChem (CID 20621671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).