2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane

C26H31F3O3 — CID 123272971

IUPAC2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane
SMILESCCOc1ccc(OCc2ccc(C3CCC(CCCC=C(C)F)CO3)cc2)c(F)c1F
InChIInChI=1S/C26H31F3O3/c1-3-30-23-14-15-24(26(29)25(23)28)32-17-20-8-11-21(12-9-20)22-13-10-19(16-31-22)7-5-4-6-18(2)27/h6,8-9,11-12,14-15,19,22H,3-5,7,10,13,16-17H2,1-2H3
InChIKeyRNCJWSSHEMAUTM-UHFFFAOYSA-N
MW448.53 g/mol
LogP7.45
Rot. Bonds10

About 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane

2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane (PubChem CID 123272971) has the molecular formula C26H31F3O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane.

Molecular Properties

Compound Name2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane
PubChem CID123272971
Molecular FormulaC26H31F3O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane
SMILESCCOc1ccc(OCc2ccc(C3CCC(CCCC=C(C)F)CO3)cc2)c(F)c1F
InChIInChI=1S/C26H31F3O3/c1-3-30-23-14-15-24(26(29)25(23)28)32-17-20-8-11-21(12-9-20)22-13-10-19(16-31-22)7-5-4-6-18(2)27/h6,8-9,11-12,14-15,19,22H,3-5,7,10,13,16-17H2,1-2H3
InChIKeyRNCJWSSHEMAUTM-UHFFFAOYSA-N
XLogP7.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-[(Z)-5-fluorohex-4-enyl]oxane
CID 118316695
(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
CID 123349918
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-(4-ethoxy-2,3-difluorophenyl)-5-[(E)-pent-3-enyl]oxane
CID 176777875
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
CID 134273710
1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene
CID 123410240
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane?
The IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane (CID 123272971) is 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane.
What is the SMILES notation for 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane?
The canonical SMILES for 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane is CCOc1ccc(OCc2ccc(C3CCC(CCCC=C(C)F)CO3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane?
The InChIKey is RNCJWSSHEMAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O3/c1-3-30-23-14-15-24(26(29)25(23)28)32-17-20-8-11-21(12-9-20)22-13-10-19(16-31-22)7-5-4-6-18(2)27/h6,8-9,11-12,14-15,19,22H,3-5,7,10,13,16-17H2,1-2H3.
What are the key properties of 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane?
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane has a molecular weight of 448.53 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl]-5-(5-fluorohex-4-enyl)oxane is sourced from PubChem (CID 123272971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).