5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane

C22H21F5O2 — CID 118316643

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
SMILESCCOc1ccc(-c2ccc(C3CCC(/C=C/CF)OC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H21F5O2/c1-2-28-18-10-9-17(21(26)22(18)27)16-8-7-15(19(24)20(16)25)13-5-6-14(29-12-13)4-3-11-23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/b4-3+
InChIKeySQDUEIIXAVTGHL-ONEGZZNKSA-N
MW412.40 g/mol
LogP6.10
Rot. Bonds6

About 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane (PubChem CID 118316643) has the molecular formula C22H21F5O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
PubChem CID118316643
Molecular FormulaC22H21F5O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
SMILESCCOc1ccc(-c2ccc(C3CCC(/C=C/CF)OC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H21F5O2/c1-2-28-18-10-9-17(21(26)22(18)27)16-8-7-15(19(24)20(16)25)13-5-6-14(29-12-13)4-3-11-23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/b4-3+
InChIKeySQDUEIIXAVTGHL-ONEGZZNKSA-N
XLogP6.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123960892
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 126764951
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 76816020
1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123727793
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648
1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67434471

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane (CID 118316643) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane is CCOc1ccc(-c2ccc(C3CCC(/C=C/CF)OC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane?
The InChIKey is SQDUEIIXAVTGHL-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H21F5O2/c1-2-28-18-10-9-17(21(26)22(18)27)16-8-7-15(19(24)20(16)25)13-5-6-14(29-12-13)4-3-11-23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3/b4-3+.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane has a molecular weight of 412.40 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane is sourced from PubChem (CID 118316643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).