(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate

C14H11BrO4 — CID 122385852

IUPAC(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(O)cc2)cc1Br
InChIInChI=1S/C14H11BrO4/c1-18-13-7-2-9(8-12(13)15)14(17)19-11-5-3-10(16)4-6-11/h2-8,16H,1H3
InChIKeyBXMJJONRQNBVJI-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.38
Rot. Bonds3

About (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate

(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate (PubChem CID 122385852) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
PubChem CID122385852
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(O)cc2)cc1Br
InChIInChI=1S/C14H11BrO4/c1-18-13-7-2-9(8-12(13)15)14(17)19-11-5-3-10(16)4-6-11/h2-8,16H,1H3
InChIKeyBXMJJONRQNBVJI-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
CID 102279505

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate?
The IUPAC name of (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate (CID 122385852) is (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate?
The canonical SMILES for (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(O)cc2)cc1Br.
What is the InChIKey of (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate?
The InChIKey is BXMJJONRQNBVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c1-18-13-7-2-9(8-12(13)15)14(17)19-11-5-3-10(16)4-6-11/h2-8,16H,1H3.
What are the key properties of (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate?
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate has a molecular weight of 323.14 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 122385852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).