3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid

C15H10Br2O5 — CID 54854455

IUPAC3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1Br
InChIInChI=1S/C15H10Br2O5/c1-21-12-4-3-9(7-10(12)16)15(20)22-13-5-2-8(14(18)19)6-11(13)17/h2-7H,1H3,(H,18,19)
InChIKeyGECRVTNKNVXCQI-UHFFFAOYSA-N
MW430.05 g/mol
LogP4.14
Rot. Bonds4

About 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid

3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid (PubChem CID 54854455) has the molecular formula C15H10Br2O5 and a molecular weight of 430.05 g/mol. Its IUPAC name is 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
PubChem CID54854455
Molecular FormulaC15H10Br2O5
Molecular Weight430.05 g/mol
Exact Mass427.89
IUPAC Name3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1Br
InChIInChI=1S/C15H10Br2O5/c1-21-12-4-3-9(7-10(12)16)15(20)22-13-5-2-8(14(18)19)6-11(13)17/h2-7H,1H3,(H,18,19)
InChIKeyGECRVTNKNVXCQI-UHFFFAOYSA-N
XLogP4.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.05
LogP ≤ 54.14
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

(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
CID 54854242
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
2-(3-bromo-4-methoxyphenyl)-2-oxoacetamide
CID 116924423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid?
The IUPAC name of 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid (CID 54854455) is 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid is COc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1Br.
What is the InChIKey of 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid?
The InChIKey is GECRVTNKNVXCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O5/c1-21-12-4-3-9(7-10(12)16)15(20)22-13-5-2-8(14(18)19)6-11(13)17/h2-7H,1H3,(H,18,19).
What are the key properties of 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid?
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid has a molecular weight of 430.05 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).