(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate

C19H21BrO3 — CID 17188123

IUPAC(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C19H21BrO3/c1-12(2)16-10-15(20)8-9-17(16)23-18(21)11-22-19-13(3)6-5-7-14(19)4/h5-10,12H,11H2,1-4H3
InChIKeyMFBASGNCTWWVTA-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.17
Rot. Bonds5

About (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate

(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate (PubChem CID 17188123) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
PubChem CID17188123
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C19H21BrO3/c1-12(2)16-10-15(20)8-9-17(16)23-18(21)11-22-19-13(3)6-5-7-14(19)4/h5-10,12H,11H2,1-4H3
InChIKeyMFBASGNCTWWVTA-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
CID 17188150
N-(3-bromophenyl)-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 17252223

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate (CID 17188123) is (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)Oc1ccc(Br)cc1C(C)C.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is MFBASGNCTWWVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-12(2)16-10-15(20)8-9-17(16)23-18(21)11-22-19-13(3)6-5-7-14(19)4/h5-10,12H,11H2,1-4H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate?
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 377.28 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 17188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).