3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol

C32H42F4O5 — CID 158430810

IUPAC3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol
SMILESCCCC1(O)CCC(c2ccc(OCC)c(F)c2F)CO1.CCCC1=CCC(c2ccc(OCC)c(F)c2F)CO1
InChIInChI=1S/C16H22F2O3.C16H20F2O2/c1-3-8-16(19)9-7-11(10-21-16)12-5-6-13(20-4-2)15(18)14(12)17;1-3-5-12-7-6-11(10-20-12)13-8-9-14(19-4-2)16(18)15(13)17/h5-6,11,19H,3-4,7-10H2,1-2H3;7-9,11H,3-6,10H2,1-2H3
InChIKeyHBQBVMYRYFJBSU-UHFFFAOYSA-N
MW582.68 g/mol
LogP8.30
Rot. Bonds10

About 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol

3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol (PubChem CID 158430810) has the molecular formula C32H42F4O5 and a molecular weight of 582.68 g/mol. Its IUPAC name is 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol.

Molecular Properties

Compound Name3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol
PubChem CID158430810
Molecular FormulaC32H42F4O5
Molecular Weight582.68 g/mol
Exact Mass582.30
IUPAC Name3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol
SMILESCCCC1(O)CCC(c2ccc(OCC)c(F)c2F)CO1.CCCC1=CCC(c2ccc(OCC)c(F)c2F)CO1
InChIInChI=1S/C16H22F2O3.C16H20F2O2/c1-3-8-16(19)9-7-11(10-21-16)12-5-6-13(20-4-2)15(18)14(12)17;1-3-5-12-7-6-11(10-20-12)13-8-9-14(19-4-2)16(18)15(13)17/h5-6,11,19H,3-4,7-10H2,1-2H3;7-9,11H,3-6,10H2,1-2H3
InChIKeyHBQBVMYRYFJBSU-UHFFFAOYSA-N
XLogP8.30
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-2,3-difluorophenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583592
3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583572
3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583660
3-(4-ethoxy-2,3-difluorophenyl)-6-(4-methylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118586739
3-(2,3-difluoro-4-methylphenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583535
3-(4-ethoxy-3-fluorophenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583525
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
3-(7-ethoxy-1,8,9,9-tetrafluorofluoren-2-yl)-6-(4-propylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118583599
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol?
The IUPAC name of 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol (CID 158430810) is 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol.
What is the SMILES notation for 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol?
The canonical SMILES for 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol is CCCC1(O)CCC(c2ccc(OCC)c(F)c2F)CO1.CCCC1=CCC(c2ccc(OCC)c(F)c2F)CO1.
What is the InChIKey of 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol?
The InChIKey is HBQBVMYRYFJBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O3.C16H20F2O2/c1-3-8-16(19)9-7-11(10-21-16)12-5-6-13(20-4-2)15(18)14(12)17;1-3-5-12-7-6-11(10-20-12)13-8-9-14(19-4-2)16(18)15(13)17/h5-6,11,19H,3-4,7-10H2,1-2H3;7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol?
3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol has a molecular weight of 582.68 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol is sourced from PubChem (CID 158430810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).