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

C31H33F3O — CID 22384638

IUPAC2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CCC2CC(c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C31H33F3O/c1-2-20-8-9-23-15-24(11-10-22(23)14-20)26-17-28(33)31(29(34)18-26)25-12-13-30(27(32)16-25)35-19-21-6-4-3-5-7-21/h3-7,12-13,16-18,20,22-24H,2,8-11,14-15,19H2,1H3
InChIKeyHFMICQCMDWWLAC-UHFFFAOYSA-N
MW478.60 g/mol
LogP9.06
Rot. Bonds6

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

2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384638) has the molecular formula C31H33F3O and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384638
Molecular FormulaC31H33F3O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CCC2CC(c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C31H33F3O/c1-2-20-8-9-23-15-24(11-10-22(23)14-20)26-17-28(33)31(29(34)18-26)25-12-13-30(27(32)16-25)35-19-21-6-4-3-5-7-21/h3-7,12-13,16-18,20,22-24H,2,8-11,14-15,19H2,1H3
InChIKeyHFMICQCMDWWLAC-UHFFFAOYSA-N
XLogP9.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(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
2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384167
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808914
(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-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383604
2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384406
(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
(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
(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
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-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 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) is 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CCC2CC(c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HFMICQCMDWWLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O/c1-2-20-8-9-23-15-24(11-10-22(23)14-20)26-17-28(33)31(29(34)18-26)25-12-13-30(27(32)16-25)35-19-21-6-4-3-5-7-21/h3-7,12-13,16-18,20,22-24H,2,8-11,14-15,19H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 478.60 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).