[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate

C19H21BrO3 — CID 101191413

IUPAC[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H21BrO3/c1-18(2,13-5-9-15(21)10-6-13)14-7-11-16(12-8-14)23-17(22)19(3,4)20/h5-12,21H,1-4H3
InChIKeyOUVOAGTVCQWVNP-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.80
Rot. Bonds4

About [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate (PubChem CID 101191413) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
PubChem CID101191413
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C19H21BrO3/c1-18(2,13-5-9-15(21)10-6-13)14-7-11-16(12-8-14)23-17(22)19(3,4)20/h5-12,21H,1-4H3
InChIKeyOUVOAGTVCQWVNP-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate (CID 101191413) is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate?
The InChIKey is OUVOAGTVCQWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-18(2,13-5-9-15(21)10-6-13)14-7-11-16(12-8-14)23-17(22)19(3,4)20/h5-12,21H,1-4H3.
What are the key properties of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate?
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate has a molecular weight of 377.28 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101191413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).