[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate

C24H29Br3O2 — CID 10507616

IUPAC[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2cc(Br)ccc2C(Br)CBr)cc1C(C)(C)C
InChIInChI=1S/C24H29Br3O2/c1-14(28)29-22-19(23(2,3)4)10-15(11-20(22)24(5,6)7)18-12-16(26)8-9-17(18)21(27)13-25/h8-12,21H,13H2,1-7H3
InChIKeyHSCGLKDMCDYDAK-UHFFFAOYSA-N
MW589.21 g/mol
LogP8.47
Rot. Bonds4

About [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate

[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate (PubChem CID 10507616) has the molecular formula C24H29Br3O2 and a molecular weight of 589.21 g/mol. Its IUPAC name is [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate.

Molecular Properties

Compound Name[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
PubChem CID10507616
Molecular FormulaC24H29Br3O2
Molecular Weight589.21 g/mol
Exact Mass585.97
IUPAC Name[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2cc(Br)ccc2C(Br)CBr)cc1C(C)(C)C
InChIInChI=1S/C24H29Br3O2/c1-14(28)29-22-19(23(2,3)4)10-15(11-20(22)24(5,6)7)18-12-16(26)8-9-17(18)21(27)13-25/h8-12,21H,13H2,1-7H3
InChIKeyHSCGLKDMCDYDAK-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.21
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
[4-[3-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]-4-[(E)-2-[3,5-bis[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-[(E)-2-[4-(4-acetyloxy-3,5-ditert-butylphenyl)-2-bromophenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-ditert-butylphenyl] acetate
CID 101022569
[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
CID 139910842
[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122227163
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072
[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
CID 10880904
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081

Frequently Asked Questions

What is the IUPAC name of [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate?
The IUPAC name of [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate (CID 10507616) is [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate.
What is the SMILES notation for [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate?
The canonical SMILES for [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(-c2cc(Br)ccc2C(Br)CBr)cc1C(C)(C)C.
What is the InChIKey of [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate?
The InChIKey is HSCGLKDMCDYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Br3O2/c1-14(28)29-22-19(23(2,3)4)10-15(11-20(22)24(5,6)7)18-12-16(26)8-9-17(18)21(27)13-25/h8-12,21H,13H2,1-7H3.
What are the key properties of [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate?
[4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate has a molecular weight of 589.21 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bromo-2-(1,2-dibromoethyl)phenyl]-2,6-ditert-butylphenyl] acetate is sourced from PubChem (CID 10507616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).