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

C18H19BrO3 — CID 17074467

IUPAC(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C18H19BrO3/c1-18(2,3)14-11-12(19)9-10-16(14)22-17(20)13-7-5-6-8-15(13)21-4/h5-11H,1-4H3
InChIKeyGFGMGQUPNDICLT-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.97
Rot. Bonds3

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

(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate (PubChem CID 17074467) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
PubChem CID17074467
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C18H19BrO3/c1-18(2,3)14-11-12(19)9-10-16(14)22-17(20)13-7-5-6-8-15(13)21-4/h5-11H,1-4H3
InChIKeyGFGMGQUPNDICLT-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.97
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-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
ethane;(2-methoxyphenyl) 2-tert-butylbenzoate
CID 118040465
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
CID 19225464
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
3-(5-bromo-2-methoxyphenyl)-3-methylbutan-2-one
CID 82306037
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate (CID 17074467) is (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(Br)cc1C(C)(C)C.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate?
The InChIKey is GFGMGQUPNDICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-18(2,3)14-11-12(19)9-10-16(14)22-17(20)13-7-5-6-8-15(13)21-4/h5-11H,1-4H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate?
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate has a molecular weight of 363.25 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) 2-methoxybenzoate is sourced from PubChem (CID 17074467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).