(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C26H30F4O — CID 20808973

IUPAC(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OC(F)F)cc4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C26H30F4O/c1-2-3-16-4-5-19-13-20(7-6-18(19)12-16)21-14-23(27)25(24(28)15-21)17-8-10-22(11-9-17)31-26(29)30/h8-11,14-16,18-20,26H,2-7,12-13H2,1H3/t16?,18-,19-,20-/m1/s1
InChIKeyFXNQJRPJCXADHH-FESZSOIMSA-N
MW434.52 g/mol
LogP8.33
Rot. Bonds6

About (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808973) has the molecular formula C26H30F4O and a molecular weight of 434.52 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20808973
Molecular FormulaC26H30F4O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OC(F)F)cc4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C26H30F4O/c1-2-3-16-4-5-19-13-20(7-6-18(19)12-16)21-14-23(27)25(24(28)15-21)17-8-10-22(11-9-17)31-26(29)30/h8-11,14-16,18-20,26H,2-7,12-13H2,1H3/t16?,18-,19-,20-/m1/s1
InChIKeyFXNQJRPJCXADHH-FESZSOIMSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809473
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
7-(difluoromethoxy)-1,6-difluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384430
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808919
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384679
2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
2-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869244
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868687
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808917

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808973) is (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OC(F)F)cc4)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is FXNQJRPJCXADHH-FESZSOIMSA-N. The full InChI is InChI=1S/C26H30F4O/c1-2-3-16-4-5-19-13-20(7-6-18(19)12-16)21-14-23(27)25(24(28)15-21)17-8-10-22(11-9-17)31-26(29)30/h8-11,14-16,18-20,26H,2-7,12-13H2,1H3/t16?,18-,19-,20-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 434.52 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).