1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine

C33H50FNO — CID 134486421

IUPAC1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
SMILESC=CCCN1C(C)(C)CC(c2ccc(C3CCC(C4CCC(/C=C/C)CC4)CO3)cc2F)CC1(C)C
InChIInChI=1S/C33H50FNO/c1-7-9-19-35-32(3,4)21-28(22-33(35,5)6)29-17-15-26(20-30(29)34)31-18-16-27(23-36-31)25-13-11-24(10-8-2)12-14-25/h7-8,10,15,17,20,24-25,27-28,31H,1,9,11-14,16,18-19,21-23H2,2-6H3/b10-8+
InChIKeyAVVVCRIEYSJCIM-CSKARUKUSA-N
MW495.77 g/mol
LogP8.99
Rot. Bonds7

About 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine

1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine (PubChem CID 134486421) has the molecular formula C33H50FNO and a molecular weight of 495.77 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
PubChem CID134486421
Molecular FormulaC33H50FNO
Molecular Weight495.77 g/mol
Exact Mass495.39
IUPAC Name1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
SMILESC=CCCN1C(C)(C)CC(c2ccc(C3CCC(C4CCC(/C=C/C)CC4)CO3)cc2F)CC1(C)C
InChIInChI=1S/C33H50FNO/c1-7-9-19-35-32(3,4)21-28(22-33(35,5)6)29-17-15-26(20-30(29)34)31-18-16-27(23-36-31)25-13-11-24(10-8-2)12-14-25/h7-8,10,15,17,20,24-25,27-28,31H,1,9,11-14,16,18-19,21-23H2,2-6H3/b10-8+
InChIKeyAVVVCRIEYSJCIM-CSKARUKUSA-N
XLogP8.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine with MolForge

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Related Compounds

1-but-3-enyl-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486608
2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
CID 88964237
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88953262
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486646
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
1-butoxy-4-[4-[5-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-1,3-dioxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486441
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
4-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,2,2,6,6-pentamethylpiperidine
CID 134486506
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-(3-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 88993492

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine (CID 134486421) is 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine is C=CCCN1C(C)(C)CC(c2ccc(C3CCC(C4CCC(/C=C/C)CC4)CO3)cc2F)CC1(C)C.
What is the InChIKey of 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine?
The InChIKey is AVVVCRIEYSJCIM-CSKARUKUSA-N. The full InChI is InChI=1S/C33H50FNO/c1-7-9-19-35-32(3,4)21-28(22-33(35,5)6)29-17-15-26(20-30(29)34)31-18-16-27(23-36-31)25-13-11-24(10-8-2)12-14-25/h7-8,10,15,17,20,24-25,27-28,31H,1,9,11-14,16,18-19,21-23H2,2-6H3/b10-8+.
What are the key properties of 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine?
1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine has a molecular weight of 495.77 g/mol, XLogP of 8.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[2-fluoro-4-[5-[4-[(E)-prop-1-enyl]cyclohexyl]oxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 134486421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).