2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene

C24H36BrFO2 — CID 177029532

IUPAC2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene
SMILESC=C(OC(C)(C)C)C(Br)c1cc(F)ccc1C(CCC)C(CC1CCC1)OC
InChIInChI=1S/C24H36BrFO2/c1-7-9-20(22(27-6)14-17-10-8-11-17)19-13-12-18(26)15-21(19)23(25)16(2)28-24(3,4)5/h12-13,15,17,20,22-23H,2,7-11,14H2,1,3-6H3
InChIKeyQACAMANMOACJJC-UHFFFAOYSA-N
MW455.45 g/mol
LogP7.68
Rot. Bonds10

About 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene

2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene (PubChem CID 177029532) has the molecular formula C24H36BrFO2 and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene.

Molecular Properties

Compound Name2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene
PubChem CID177029532
Molecular FormulaC24H36BrFO2
Molecular Weight455.45 g/mol
Exact Mass454.19
IUPAC Name2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene
SMILESC=C(OC(C)(C)C)C(Br)c1cc(F)ccc1C(CCC)C(CC1CCC1)OC
InChIInChI=1S/C24H36BrFO2/c1-7-9-20(22(27-6)14-17-10-8-11-17)19-13-12-18(26)15-21(19)23(25)16(2)28-24(3,4)5/h12-13,15,17,20,22-23H,2,7-11,14H2,1,3-6H3
InChIKeyQACAMANMOACJJC-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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N-[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863366
1-(1-bromo-3-cyclohexylpropyl)-2,4-difluorobenzene
CID 63441829
2-cyclopentyl-1-(5-fluoro-2-methylphenyl)ethanol
CID 62608273
2-cyclopentyl-1-(2,5-difluorophenyl)ethanol
CID 61101489
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
1-(2-bromo-4-fluorophenyl)-2-cyclopentyl-N-ethylethanamine
CID 115847237
[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]hydrazine
CID 105310051

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene?
The IUPAC name of 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene (CID 177029532) is 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene.
What is the SMILES notation for 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene?
The canonical SMILES for 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene is C=C(OC(C)(C)C)C(Br)c1cc(F)ccc1C(CCC)C(CC1CCC1)OC.
What is the InChIKey of 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene?
The InChIKey is QACAMANMOACJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrFO2/c1-7-9-20(22(27-6)14-17-10-8-11-17)19-13-12-18(26)15-21(19)23(25)16(2)28-24(3,4)5/h12-13,15,17,20,22-23H,2,7-11,14H2,1,3-6H3.
What are the key properties of 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene?
2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene has a molecular weight of 455.45 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene is sourced from PubChem (CID 177029532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).