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

C33H38F2O — CID 22384406

IUPAC2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3ccc(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C33H38F2O/c1-2-3-7-23-10-11-26-19-27(13-12-25(26)18-23)28-14-16-30(31(34)20-28)29-15-17-33(32(35)21-29)36-22-24-8-5-4-6-9-24/h4-6,8-9,14-17,20-21,23,25-27H,2-3,7,10-13,18-19,22H2,1H3
InChIKeyISGAIOKTYHBRLA-UHFFFAOYSA-N
MW488.66 g/mol
LogP9.70
Rot. Bonds8

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

2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384406) has the molecular formula C33H38F2O and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384406
Molecular FormulaC33H38F2O
Molecular Weight488.66 g/mol
Exact Mass488.29
IUPAC Name2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3ccc(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C33H38F2O/c1-2-3-7-23-10-11-26-19-27(13-12-25(26)18-23)28-14-16-30(31(34)20-28)29-15-17-33(32(35)21-29)36-22-24-8-5-4-6-9-24/h4-6,8-9,14-17,20-21,23,25-27H,2-3,7,10-13,18-19,22H2,1H3
InChIKeyISGAIOKTYHBRLA-UHFFFAOYSA-N
XLogP9.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(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-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384167
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-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808914
2-[3-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385033
(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-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383102
(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-phenylmethoxyphenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384638
(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-(4-fluorophenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809228

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[3-fluoro-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-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384406) is 2-butyl-6-[3-fluoro-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-fluoro-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-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(c3ccc(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ISGAIOKTYHBRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2O/c1-2-3-7-23-10-11-26-19-27(13-12-25(26)18-23)28-14-16-30(31(34)20-28)29-15-17-33(32(35)21-29)36-22-24-8-5-4-6-9-24/h4-6,8-9,14-17,20-21,23,25-27H,2-3,7,10-13,18-19,22H2,1H3.
What are the key properties of 2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-6-[3-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 488.66 g/mol, XLogP of 9.70, 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-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).