5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one

C23H33FO2 — CID 154454992

IUPAC5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one
SMILESCCC(C(=O)C(C)F)=C(CC)c1cc(C(C)(C)C)c(O)c2c1CCCC2
InChIInChI=1S/C23H33FO2/c1-7-15(16(8-2)21(25)14(3)24)19-13-20(23(4,5)6)22(26)18-12-10-9-11-17(18)19/h13-14,26H,7-12H2,1-6H3
InChIKeyGYLCJBVKYDERKI-UHFFFAOYSA-N
MW360.51 g/mol
LogP6.07
Rot. Bonds5

About 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one

5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one (PubChem CID 154454992) has the molecular formula C23H33FO2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one.

Molecular Properties

Compound Name5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one
PubChem CID154454992
Molecular FormulaC23H33FO2
Molecular Weight360.51 g/mol
Exact Mass360.25
IUPAC Name5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one
SMILESCCC(C(=O)C(C)F)=C(CC)c1cc(C(C)(C)C)c(O)c2c1CCCC2
InChIInChI=1S/C23H33FO2/c1-7-15(16(8-2)21(25)14(3)24)19-13-20(23(4,5)6)22(26)18-12-10-9-11-17(18)19/h13-14,26H,7-12H2,1-6H3
InChIKeyGYLCJBVKYDERKI-UHFFFAOYSA-N
XLogP6.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
CID 91088876
[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid
CID 173180433
bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium
CID 87872058
CID 123134100
CID 123134100
4-[2,2-bis(dipropoxyphosphoryl)ethenyl]-2-tert-butyl-5,6,7,8-tetrahydronaphthalen-1-ol
CID 19767561
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one
CID 139920955
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
CID 175451687
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one?
The IUPAC name of 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one (CID 154454992) is 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one.
What is the SMILES notation for 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one?
The canonical SMILES for 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one is CCC(C(=O)C(C)F)=C(CC)c1cc(C(C)(C)C)c(O)c2c1CCCC2.
What is the InChIKey of 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one?
The InChIKey is GYLCJBVKYDERKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FO2/c1-7-15(16(8-2)21(25)14(3)24)19-13-20(23(4,5)6)22(26)18-12-10-9-11-17(18)19/h13-14,26H,7-12H2,1-6H3.
What are the key properties of 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one?
5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one has a molecular weight of 360.51 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-ethyl-2-fluorohept-4-en-3-one is sourced from PubChem (CID 154454992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).