1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene

C21H30F2O2 — CID 71001073

IUPAC1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCC1CCC2C(COc3ccc(OCC)c(F)c3F)CCC12
InChIInChI=1S/C21H30F2O2/c1-3-5-6-14-7-9-17-15(8-10-16(14)17)13-25-19-12-11-18(24-4-2)20(22)21(19)23/h11-12,14-17H,3-10,13H2,1-2H3
InChIKeyNUBARPYGNXVALJ-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.98
Rot. Bonds8

About 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene

1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001073) has the molecular formula C21H30F2O2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71001073
Molecular FormulaC21H30F2O2
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCC1CCC2C(COc3ccc(OCC)c(F)c3F)CCC12
InChIInChI=1S/C21H30F2O2/c1-3-5-6-14-7-9-17-15(8-10-16(14)17)13-25-19-12-11-18(24-4-2)20(22)21(19)23/h11-12,14-17H,3-10,13H2,1-2H3
InChIKeyNUBARPYGNXVALJ-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene with MolForge

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Related Compounds

1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001010
1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 89178196
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001009
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001275
2,3-difluoro-1,4-bis[(3-propylcyclobutyl)methoxy]benzene
CID 153282428
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001073) is 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCCC1CCC2C(COc3ccc(OCC)c(F)c3F)CCC12.
What is the InChIKey of 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is NUBARPYGNXVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O2/c1-3-5-6-14-7-9-17-15(8-10-16(14)17)13-25-19-12-11-18(24-4-2)20(22)21(19)23/h11-12,14-17H,3-10,13H2,1-2H3.
What are the key properties of 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 352.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).