1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

C32H29F3O2 — CID 89429787

IUPAC1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C32H29F3O2/c1-3-5-20-37-30-19-15-26(21-29(30)33)23-9-6-22(7-10-23)8-11-25-14-18-28(32(35)31(25)34)24-12-16-27(17-13-24)36-4-2/h3,6-7,9-10,12-19,21H,1,4-5,8,11,20H2,2H3
InChIKeyLARVIVYRODIJTB-UHFFFAOYSA-N
MW502.58 g/mol
LogP8.58
Rot. Bonds11

About 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (PubChem CID 89429787) has the molecular formula C32H29F3O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
PubChem CID89429787
Molecular FormulaC32H29F3O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Name1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C32H29F3O2/c1-3-5-20-37-30-19-15-26(21-29(30)33)23-9-6-22(7-10-23)8-11-25-14-18-28(32(35)31(25)34)24-12-16-27(17-13-24)36-4-2/h3,6-7,9-10,12-19,21H,1,4-5,8,11,20H2,2H3
InChIKeyLARVIVYRODIJTB-UHFFFAOYSA-N
XLogP8.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-[(E)-2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429766
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-ethoxy-2-fluoro-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69031311
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470558
1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 70946204
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-3-fluorophenyl]methanol
CID 58141328
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (CID 89429787) is 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The InChIKey is LARVIVYRODIJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3O2/c1-3-5-20-37-30-19-15-26(21-29(30)33)23-9-6-22(7-10-23)8-11-25-14-18-28(32(35)31(25)34)24-12-16-27(17-13-24)36-4-2/h3,6-7,9-10,12-19,21H,1,4-5,8,11,20H2,2H3.
What are the key properties of 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene has a molecular weight of 502.58 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).