1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C32H30F2O — CID 154607362

IUPAC1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C32H30F2O/c1-3-5-6-23-9-15-26(16-10-23)27-17-11-24(12-18-27)7-8-25-13-19-28(20-14-25)29-21-22-30(35-4-2)32(34)31(29)33/h3,9-22H,1,4-8H2,2H3
InChIKeyVAWPXFHRZYIZMF-UHFFFAOYSA-N
MW468.59 g/mol
LogP8.60
Rot. Bonds10

About 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 154607362) has the molecular formula C32H30F2O and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID154607362
Molecular FormulaC32H30F2O
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C32H30F2O/c1-3-5-6-23-9-15-26(16-10-23)27-17-11-24(12-18-27)7-8-25-13-19-28(20-14-25)29-21-22-30(35-4-2)32(34)31(29)33/h3,9-22H,1,4-8H2,2H3
InChIKeyVAWPXFHRZYIZMF-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-ethoxy-2,3-difluoro-4-[4-(4-fluoropent-3-enyl)phenyl]benzene
CID 118320446
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 141431831
1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene
CID 118858629
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 154607362) is 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C=CCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is VAWPXFHRZYIZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2O/c1-3-5-6-23-9-15-26(16-10-23)27-17-11-24(12-18-27)7-8-25-13-19-28(20-14-25)29-21-22-30(35-4-2)32(34)31(29)33/h3,9-22H,1,4-8H2,2H3.
What are the key properties of 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 468.59 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 154607362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).