(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate

C19H19BrO3 — CID 4180228

IUPAC(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
InChIInChI=1S/C19H19BrO3/c1-12(21)13-5-8-15(9-6-13)23-18(22)14-7-10-16(17(20)11-14)19(2,3)4/h5-11H,1-4H3
InChIKeyQYBZZZJLPJUXHP-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.17
Rot. Bonds3

About (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate

(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate (PubChem CID 4180228) has the molecular formula C19H19BrO3 and a molecular weight of 375.26 g/mol. Its IUPAC name is (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
PubChem CID4180228
Molecular FormulaC19H19BrO3
Molecular Weight375.26 g/mol
Exact Mass374.05
IUPAC Name(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
InChIInChI=1S/C19H19BrO3/c1-12(21)13-5-8-15(9-6-13)23-18(22)14-7-10-16(17(20)11-14)19(2,3)4/h5-11H,1-4H3
InChIKeyQYBZZZJLPJUXHP-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
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-phenylphenyl) 3-bromo-4-tert-butylbenzoate
CID 5118158
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(4-acetylphenyl) 3-methylbenzoate
CID 795319
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3950836
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
CID 145366936
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate?
The IUPAC name of (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate (CID 4180228) is (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate?
The canonical SMILES for (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate is CC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate?
The InChIKey is QYBZZZJLPJUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO3/c1-12(21)13-5-8-15(9-6-13)23-18(22)14-7-10-16(17(20)11-14)19(2,3)4/h5-11H,1-4H3.
What are the key properties of (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate?
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate has a molecular weight of 375.26 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-bromo-4-tert-butylbenzoate is sourced from PubChem (CID 4180228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).