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

C33H37F3O — CID 22384167

IUPAC2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C33H37F3O/c1-2-3-7-22-10-11-25-17-26(13-12-24(25)16-22)28-19-30(35)33(31(36)20-28)27-14-15-32(29(34)18-27)37-21-23-8-5-4-6-9-23/h4-6,8-9,14-15,18-20,22,24-26H,2-3,7,10-13,16-17,21H2,1H3
InChIKeyBSKXDBSTWFZUDX-UHFFFAOYSA-N
MW506.65 g/mol
LogP9.84
Rot. Bonds8

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

2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384167) has the molecular formula C33H37F3O and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384167
Molecular FormulaC33H37F3O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C33H37F3O/c1-2-3-7-22-10-11-25-17-26(13-12-24(25)16-22)28-19-30(35)33(31(36)20-28)27-14-15-32(29(34)18-27)37-21-23-8-5-4-6-9-23/h4-6,8-9,14-15,18-20,22,24-26H,2-3,7,10-13,16-17,21H2,1H3
InChIKeyBSKXDBSTWFZUDX-UHFFFAOYSA-N
XLogP9.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-butyl-6-[3,5-difluoro-4-(3-fluoro-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-[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-[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-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384638
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-[4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383604
(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-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)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
(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-[3,5-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
(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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 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) is 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is BSKXDBSTWFZUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O/c1-2-3-7-22-10-11-25-17-26(13-12-24(25)16-22)28-19-30(35)33(31(36)20-28)27-14-15-32(29(34)18-27)37-21-23-8-5-4-6-9-23/h4-6,8-9,14-15,18-20,22,24-26H,2-3,7,10-13,16-17,21H2,1H3.
What are the key properties of 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 506.65 g/mol, XLogP of 9.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).