1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C24H26F4O — CID 71001170

IUPAC1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCC1CCC2C(c3ccc(-c4ccc(OC)c(F)c4F)c(F)c3F)CCC12
InChIInChI=1S/C24H26F4O/c1-3-4-13-5-6-15-14(13)7-8-16(15)17-9-10-18(22(26)21(17)25)19-11-12-20(29-2)24(28)23(19)27/h9-16H,3-8H2,1-2H3
InChIKeyFZZDBAMWQFXDLK-UHFFFAOYSA-N
MW406.46 g/mol
LogP7.24
Rot. Bonds5

About 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71001170) has the molecular formula C24H26F4O and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71001170
Molecular FormulaC24H26F4O
Molecular Weight406.46 g/mol
Exact Mass406.19
IUPAC Name1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCC1CCC2C(c3ccc(-c4ccc(OC)c(F)c4F)c(F)c3F)CCC12
InChIInChI=1S/C24H26F4O/c1-3-4-13-5-6-15-14(13)7-8-16(15)17-9-10-18(22(26)21(17)25)19-11-12-20(29-2)24(28)23(19)27/h9-16H,3-8H2,1-2H3
InChIKeyFZZDBAMWQFXDLK-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001009
1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001010
3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001338
1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89178212
1-[[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxymethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001275
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001204
6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001296
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
6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001110

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71001170) is 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCC1CCC2C(c3ccc(-c4ccc(OC)c(F)c4F)c(F)c3F)CCC12.
What is the InChIKey of 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is FZZDBAMWQFXDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4O/c1-3-4-13-5-6-15-14(13)7-8-16(15)17-9-10-18(22(26)21(17)25)19-11-12-20(29-2)24(28)23(19)27/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 406.46 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71001170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).