(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate

C11H10Br4O2 — CID 71381861

IUPAC(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate
SMILESCC(Br)C(Br)(CBr)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C11H10Br4O2/c1-7(13)11(15,6-12)10(16)17-9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3
InChIKeyXHWPRPYWUQDXEP-UHFFFAOYSA-N
MW493.82 g/mol
LogP4.67
Rot. Bonds4

About (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate

(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate (PubChem CID 71381861) has the molecular formula C11H10Br4O2 and a molecular weight of 493.82 g/mol. Its IUPAC name is (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate.

Molecular Properties

Compound Name(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate
PubChem CID71381861
Molecular FormulaC11H10Br4O2
Molecular Weight493.82 g/mol
Exact Mass489.74
IUPAC Name(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate
SMILESCC(Br)C(Br)(CBr)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C11H10Br4O2/c1-7(13)11(15,6-12)10(16)17-9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3
InChIKeyXHWPRPYWUQDXEP-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.82
LogP ≤ 54.67
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-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate
CID 102034323
2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
CID 116819598
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
CID 91726186
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
2-[(4-bromophenoxy)carbonylamino]acetic acid
CID 82306718
(4-bromophenyl) N-(sulfonylmethyl)carbamate
CID 87609424
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
1-bromo-4-(1-bromoethoxy)benzene
CID 68938279

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate?
The IUPAC name of (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate (CID 71381861) is (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate.
What is the SMILES notation for (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate?
The canonical SMILES for (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate is CC(Br)C(Br)(CBr)C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate?
The InChIKey is XHWPRPYWUQDXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br4O2/c1-7(13)11(15,6-12)10(16)17-9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3.
What are the key properties of (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate?
(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate has a molecular weight of 493.82 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate is sourced from PubChem (CID 71381861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).