(4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H35FO — CID 20809203

IUPAC(4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCc5ccccc5)cc4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C31H35FO/c1-2-22-8-9-26-19-27(11-10-25(26)18-22)28-14-17-30(31(32)20-28)24-12-15-29(16-13-24)33-21-23-6-4-3-5-7-23/h3-7,12-17,20,22,25-27H,2,8-11,18-19,21H2,1H3/t22?,25-,26-,27-/m1/s1
InChIKeyDICICSBTGAZYEA-VHCQSIHGSA-N
MW442.62 g/mol
LogP8.78
Rot. Bonds6

About (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809203) has the molecular formula C31H35FO and a molecular weight of 442.62 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809203
Molecular FormulaC31H35FO
Molecular Weight442.62 g/mol
Exact Mass442.27
IUPAC Name(4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCc5ccccc5)cc4)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C31H35FO/c1-2-22-8-9-26-19-27(11-10-25(26)18-22)28-14-17-30(31(32)20-28)24-12-15-29(16-13-24)33-21-23-6-4-3-5-7-23/h3-7,12-17,20,22,25-27H,2,8-11,18-19,21H2,1H3/t22?,25-,26-,27-/m1/s1
InChIKeyDICICSBTGAZYEA-VHCQSIHGSA-N
XLogP8.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Related Compounds

(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)-3-fluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809063
2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384406
2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384638
(2R,4aR,8aR)-2-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809128
(4aR,6R,8aR)-2-pentyl-6-[4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809464
2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384069
2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384470
(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
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809306
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
(2R,4aR,8aR)-2-[3-fluoro-4-(4-fluorophenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809228
(4aR,6R,8aR)-2-butyl-6-[3-fluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809174

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809203) is (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OCc5ccccc5)cc4)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is DICICSBTGAZYEA-VHCQSIHGSA-N. The full InChI is InChI=1S/C31H35FO/c1-2-22-8-9-26-19-27(11-10-25(26)18-22)28-14-17-30(31(32)20-28)24-12-15-29(16-13-24)33-21-23-6-4-3-5-7-23/h3-7,12-17,20,22,25-27H,2,8-11,18-19,21H2,1H3/t22?,25-,26-,27-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.62 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-ethyl-6-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).