(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate

C26H25BrO4 — CID 19205830

IUPAC(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)c(C(C)C)cc1Br
InChIInChI=1S/C26H25BrO4/c1-16(2)21-14-22(27)17(3)13-24(21)30-15-25(28)31-23-11-10-20(12-18(23)4)26(29)19-8-6-5-7-9-19/h5-14,16H,15H2,1-4H3
InChIKeyBMCORLCIBYNXQY-UHFFFAOYSA-N
MW481.39 g/mol
LogP6.40
Rot. Bonds7

About (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate

(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 19205830) has the molecular formula C26H25BrO4 and a molecular weight of 481.39 g/mol. Its IUPAC name is (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID19205830
Molecular FormulaC26H25BrO4
Molecular Weight481.39 g/mol
Exact Mass480.09
IUPAC Name(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)c(C(C)C)cc1Br
InChIInChI=1S/C26H25BrO4/c1-16(2)21-14-22(27)17(3)13-24(21)30-15-25(28)31-23-11-10-20(12-18(23)4)26(29)19-8-6-5-7-9-19/h5-14,16H,15H2,1-4H3
InChIKeyBMCORLCIBYNXQY-UHFFFAOYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyl-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 19179774
methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 19205825
(4-benzoyl-2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19179632
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(1-phenylethyl)acetamide
CID 2792510
N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203095
N'-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(1-bromonaphthalen-2-yl)oxyacetohydrazide
CID 3292496
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate (CID 19205830) is (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)c(C(C)C)cc1Br.
What is the InChIKey of (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is BMCORLCIBYNXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO4/c1-16(2)21-14-22(27)17(3)13-24(21)30-15-25(28)31-23-11-10-20(12-18(23)4)26(29)19-8-6-5-7-9-19/h5-14,16H,15H2,1-4H3.
What are the key properties of (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 481.39 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19205830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).