5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane

C35H41F3O2 — CID 77344326

IUPAC5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane
SMILESCC=CCOCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H41F3O2/c1-3-5-7-8-9-10-30-18-15-28(24-40-30)31-19-16-27(22-33(31)36)25-11-13-26(14-12-25)32-20-17-29(34(37)35(32)38)23-39-21-6-4-2/h4,6,11-14,16-17,19-20,22,28,30H,3,5,7-10,15,18,21,23-24H2,1-2H3
InChIKeyLEJQQPVKYQUCAT-UHFFFAOYSA-N
MW550.71 g/mol
LogP10.15
Rot. Bonds13

About 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane

5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane (PubChem CID 77344326) has the molecular formula C35H41F3O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane.

Molecular Properties

Compound Name5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane
PubChem CID77344326
Molecular FormulaC35H41F3O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane
SMILESCC=CCOCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H41F3O2/c1-3-5-7-8-9-10-30-18-15-28(24-40-30)31-19-16-27(22-33(31)36)25-11-13-26(14-12-25)32-20-17-29(34(37)35(32)38)23-39-21-6-4-2/h4,6,11-14,16-17,19-20,22,28,30H,3,5,7-10,15,18,21,23-24H2,1-2H3
InChIKeyLEJQQPVKYQUCAT-UHFFFAOYSA-N
XLogP10.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 510.15
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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
CID 67733865
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736737
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane?
The IUPAC name of 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane (CID 77344326) is 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane.
What is the SMILES notation for 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane?
The canonical SMILES for 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane is CC=CCOCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane?
The InChIKey is LEJQQPVKYQUCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O2/c1-3-5-7-8-9-10-30-18-15-28(24-40-30)31-19-16-27(22-33(31)36)25-11-13-26(14-12-25)32-20-17-29(34(37)35(32)38)23-39-21-6-4-2/h4,6,11-14,16-17,19-20,22,28,30H,3,5,7-10,15,18,21,23-24H2,1-2H3.
What are the key properties of 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane?
5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane has a molecular weight of 550.71 g/mol, XLogP of 10.15, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane is sourced from PubChem (CID 77344326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).