4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol

C22H22F4O2 — CID 163497672

IUPAC4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
SMILESCCOc1ccc(C2CCC3C(c4ccc(O)c(F)c4F)CCC23)c(F)c1F
InChIInChI=1S/C22H22F4O2/c1-2-28-18-10-8-16(20(24)22(18)26)14-6-4-11-12(14)3-5-13(11)15-7-9-17(27)21(25)19(15)23/h7-14,27H,2-6H2,1H3
InChIKeyCSCAWCFPDNBHNG-UHFFFAOYSA-N
MW394.41 g/mol
LogP6.03
Rot. Bonds4

About 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol

4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol (PubChem CID 163497672) has the molecular formula C22H22F4O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
PubChem CID163497672
Molecular FormulaC22H22F4O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
SMILESCCOc1ccc(C2CCC3C(c4ccc(O)c(F)c4F)CCC23)c(F)c1F
InChIInChI=1S/C22H22F4O2/c1-2-28-18-10-8-16(20(24)22(18)26)14-6-4-11-12(14)3-5-13(11)15-7-9-17(27)21(25)19(15)23/h7-14,27H,2-6H2,1H3
InChIKeyCSCAWCFPDNBHNG-UHFFFAOYSA-N
XLogP6.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001010
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol
CID 122643430
1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluorophenyl]-2,3-difluorophenol
CID 88893763
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-hydroxyphenoxy)methyl]cyclohexyl]oxy-15-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]oxypentadecan-8-one
CID 134277404
2,3-difluoro-4-(2-fluorobutoxy)phenol
CID 148965171
1-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001170
1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
CID 161097094

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol?
The IUPAC name of 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol (CID 163497672) is 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol.
What is the SMILES notation for 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol?
The canonical SMILES for 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol is CCOc1ccc(C2CCC3C(c4ccc(O)c(F)c4F)CCC23)c(F)c1F.
What is the InChIKey of 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol?
The InChIKey is CSCAWCFPDNBHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O2/c1-2-28-18-10-8-16(20(24)22(18)26)14-6-4-11-12(14)3-5-13(11)15-7-9-17(27)21(25)19(15)23/h7-14,27H,2-6H2,1H3.
What are the key properties of 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol?
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol has a molecular weight of 394.41 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol is sourced from PubChem (CID 163497672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).