phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C21H23BrO5 — CID 89021054

IUPACphenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(C)(C)Br)c1C(=O)Oc1ccccc1
InChIInChI=1S/C21H23BrO5/c1-20(2,3)27-19(24)26-16-13-9-12-15(21(4,5)22)17(16)18(23)25-14-10-7-6-8-11-14/h6-13H,1-5H3
InChIKeyOGVPHPDUVHITPV-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.85
Rot. Bonds4

About phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 89021054) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Namephenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID89021054
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Namephenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(C)(C)Br)c1C(=O)Oc1ccccc1
InChIInChI=1S/C21H23BrO5/c1-20(2,3)27-19(24)26-16-13-9-12-15(21(4,5)22)17(16)18(23)25-14-10-7-6-8-11-14/h6-13H,1-5H3
InChIKeyOGVPHPDUVHITPV-UHFFFAOYSA-N
XLogP5.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 89021054) is phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CC(C)(C)OC(=O)Oc1cccc(C(C)(C)Br)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is OGVPHPDUVHITPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-20(2,3)27-19(24)26-16-13-9-12-15(21(4,5)22)17(16)18(23)25-14-10-7-6-8-11-14/h6-13H,1-5H3.
What are the key properties of phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 435.31 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 89021054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).