7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

C26H35FO5 — CID 130279699

IUPAC7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESCC(C)c1ccc2c(c1)OCCOCCOC(CC(C)c1ccc(F)cc1)COCCO2
InChIInChI=1S/C26H35FO5/c1-19(2)22-6-9-25-26(17-22)32-14-11-28-10-13-30-24(18-29-12-15-31-25)16-20(3)21-4-7-23(27)8-5-21/h4-9,17,19-20,24H,10-16,18H2,1-3H3
InChIKeyQZIMRTBUVKMVRJ-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.33
Rot. Bonds4

About 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (PubChem CID 130279699) has the molecular formula C26H35FO5 and a molecular weight of 446.56 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
PubChem CID130279699
Molecular FormulaC26H35FO5
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESCC(C)c1ccc2c(c1)OCCOCCOC(CC(C)c1ccc(F)cc1)COCCO2
InChIInChI=1S/C26H35FO5/c1-19(2)22-6-9-25-26(17-22)32-14-11-28-10-13-30-24(18-29-12-15-31-25)16-20(3)21-4-7-23(27)8-5-21/h4-9,17,19-20,24H,10-16,18H2,1-3H3
InChIKeyQZIMRTBUVKMVRJ-UHFFFAOYSA-N
XLogP5.33
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene with MolForge

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Related Compounds

6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
3-(2-phenylpropyl)-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 170149059
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 126595090
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55119859
2,3-dihydro-1,4-benzodioxin-6-yl(1,4-dioxan-2-yl)methanol
CID 55120197
6-[1-(7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 167208946
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
14-(1-methoxyethyl)-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 101134725
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The IUPAC name of 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (CID 130279699) is 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.
What is the SMILES notation for 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The canonical SMILES for 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is CC(C)c1ccc2c(c1)OCCOCCOC(CC(C)c1ccc(F)cc1)COCCO2.
What is the InChIKey of 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The InChIKey is QZIMRTBUVKMVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO5/c1-19(2)22-6-9-25-26(17-22)32-14-11-28-10-13-30-24(18-29-12-15-31-25)16-20(3)21-4-7-23(27)8-5-21/h4-9,17,19-20,24H,10-16,18H2,1-3H3.
What are the key properties of 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene has a molecular weight of 446.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is sourced from PubChem (CID 130279699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).