(4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

C19H23Br3O2 — CID 4861362

IUPAC(4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)cc1
InChIInChI=1S/C19H23Br3O2/c1-11(2)12-5-7-13(8-6-12)24-16(23)19-10-9-18(14(19)20,15(21)22)17(19,3)4/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyRAWORKWOGASXDP-UHFFFAOYSA-N
MW523.10 g/mol
LogP6.40
Rot. Bonds4

About (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

(4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861362) has the molecular formula C19H23Br3O2 and a molecular weight of 523.10 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861362
Molecular FormulaC19H23Br3O2
Molecular Weight523.10 g/mol
Exact Mass519.92
IUPAC Name(4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)cc1
InChIInChI=1S/C19H23Br3O2/c1-11(2)12-5-7-13(8-6-12)24-16(23)19-10-9-18(14(19)20,15(21)22)17(19,3)4/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyRAWORKWOGASXDP-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 56.40
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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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861362) is (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is CC(C)c1ccc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is RAWORKWOGASXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br3O2/c1-11(2)12-5-7-13(8-6-12)24-16(23)19-10-9-18(14(19)20,15(21)22)17(19,3)4/h5-8,11,14-15H,9-10H2,1-4H3.
What are the key properties of (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
(4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 523.10 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).