1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene

C33H31F3O3 — CID 89430722

IUPAC1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(OCc2ccc(-c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C33H31F3O3/c1-3-5-19-37-26-13-11-25(12-14-26)29-17-16-28(32(35)33(29)36)24-9-7-23(8-10-24)22-39-27-15-18-31(30(34)21-27)38-20-6-4-2/h4,7-18,21H,2-3,5-6,19-20,22H2,1H3
InChIKeyPVOQITAINUOKOR-UHFFFAOYSA-N
MW532.60 g/mol
LogP9.15
Rot. Bonds13

About 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene

1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene (PubChem CID 89430722) has the molecular formula C33H31F3O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
PubChem CID89430722
Molecular FormulaC33H31F3O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
SMILESC=CCCOc1ccc(OCc2ccc(-c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C33H31F3O3/c1-3-5-19-37-26-13-11-25(12-14-26)29-17-16-28(32(35)33(29)36)24-9-7-23(8-10-24)22-39-27-15-18-31(30(34)21-27)38-20-6-4-2/h4,7-18,21H,2-3,5-6,19-20,22H2,1H3
InChIKeyPVOQITAINUOKOR-UHFFFAOYSA-N
XLogP9.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430402
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
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-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
1-[(E)-2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429683
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene (CID 89430722) is 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene is C=CCCOc1ccc(OCc2ccc(-c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
The InChIKey is PVOQITAINUOKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3O3/c1-3-5-19-37-26-13-11-25(12-14-26)29-17-16-28(32(35)33(29)36)24-9-7-23(8-10-24)22-39-27-15-18-31(30(34)21-27)38-20-6-4-2/h4,7-18,21H,2-3,5-6,19-20,22H2,1H3.
What are the key properties of 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene?
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene has a molecular weight of 532.60 g/mol, XLogP of 9.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89430722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).