(4-bromo-2-tert-butylphenyl) 4-methylbenzoate

C18H19BrO2 — CID 17074458

IUPAC(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C18H19BrO2/c1-12-5-7-13(8-6-12)17(20)21-16-10-9-14(19)11-15(16)18(2,3)4/h5-11H,1-4H3
InChIKeyHBMBGXJXVUDEAX-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.27
Rot. Bonds2

About (4-bromo-2-tert-butylphenyl) 4-methylbenzoate

(4-bromo-2-tert-butylphenyl) 4-methylbenzoate (PubChem CID 17074458) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
PubChem CID17074458
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C18H19BrO2/c1-12-5-7-13(8-6-12)17(20)21-16-10-9-14(19)11-15(16)18(2,3)4/h5-11H,1-4H3
InChIKeyHBMBGXJXVUDEAX-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
(4-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) 4-methylbenzoate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) 4-methylbenzoate (CID 17074458) is (4-bromo-2-tert-butylphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) 4-methylbenzoate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) 4-methylbenzoate?
The InChIKey is HBMBGXJXVUDEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-12-5-7-13(8-6-12)17(20)21-16-10-9-14(19)11-15(16)18(2,3)4/h5-11H,1-4H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) 4-methylbenzoate?
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate has a molecular weight of 347.25 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) 4-methylbenzoate is sourced from PubChem (CID 17074458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).