(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C19H21BrO3 — CID 19179408

IUPAC(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(C(C)C)c(C)c2)c(Br)c1
InChIInChI=1S/C19H21BrO3/c1-12(2)16-7-6-15(10-14(16)4)22-11-19(21)23-18-8-5-13(3)9-17(18)20/h5-10,12H,11H2,1-4H3
InChIKeyFNECPMQHJBUJSV-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.17
Rot. Bonds5

About (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate

(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 19179408) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID19179408
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(C(C)C)c(C)c2)c(Br)c1
InChIInChI=1S/C19H21BrO3/c1-12(2)16-7-6-15(10-14(16)4)22-11-19(21)23-18-8-5-13(3)9-17(18)20/h5-10,12H,11H2,1-4H3
InChIKeyFNECPMQHJBUJSV-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

(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19180225
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 18279098
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 19179408) is (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1ccc(OC(=O)COc2ccc(C(C)C)c(C)c2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is FNECPMQHJBUJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-12(2)16-7-6-15(10-14(16)4)22-11-19(21)23-18-8-5-13(3)9-17(18)20/h5-10,12H,11H2,1-4H3.
What are the key properties of (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)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 (2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19179408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).