1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C21H30F2O — CID 71001010

IUPAC1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCC1CCC2C(c3ccc(OCC)c(F)c3F)CCC12
InChIInChI=1S/C21H30F2O/c1-3-5-6-7-14-8-9-16-15(14)10-11-17(16)18-12-13-19(24-4-2)21(23)20(18)22/h12-17H,3-11H2,1-2H3
InChIKeyDVXNLHFGWIWMGE-UHFFFAOYSA-N
MW336.47 g/mol
LogP6.46
Rot. Bonds7

About 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001010) has the molecular formula C21H30F2O and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71001010
Molecular FormulaC21H30F2O
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCCCC1CCC2C(c3ccc(OCC)c(F)c3F)CCC12
InChIInChI=1S/C21H30F2O/c1-3-5-6-7-14-8-9-16-15(14)10-11-17(16)18-12-13-19(24-4-2)21(23)20(18)22/h12-17H,3-11H2,1-2H3
InChIKeyDVXNLHFGWIWMGE-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001009
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001073
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001170
1-[4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenyl]butan-1-ol
CID 71004190
(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 89178196
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001161
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001275

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001010) is 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCCCC1CCC2C(c3ccc(OCC)c(F)c3F)CCC12.
What is the InChIKey of 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is DVXNLHFGWIWMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O/c1-3-5-6-7-14-8-9-16-15(14)10-11-17(16)18-12-13-19(24-4-2)21(23)20(18)22/h12-17H,3-11H2,1-2H3.
What are the key properties of 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 336.47 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).