2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid

C16H12Br2O6 — CID 155797286

IUPAC2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
SMILESCOc1ccc(Br)c(C(=O)Oc2cc(OC)cc(C(=O)O)c2Br)c1
InChIInChI=1S/C16H12Br2O6/c1-22-8-3-4-12(17)10(5-8)16(21)24-13-7-9(23-2)6-11(14(13)18)15(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyPOTQSGSWUNBTDI-UHFFFAOYSA-N
MW460.07 g/mol
LogP4.15
Rot. Bonds5

About 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid

2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid (PubChem CID 155797286) has the molecular formula C16H12Br2O6 and a molecular weight of 460.07 g/mol. Its IUPAC name is 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
PubChem CID155797286
Molecular FormulaC16H12Br2O6
Molecular Weight460.07 g/mol
Exact Mass457.90
IUPAC Name2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
SMILESCOc1ccc(Br)c(C(=O)Oc2cc(OC)cc(C(=O)O)c2Br)c1
InChIInChI=1S/C16H12Br2O6/c1-22-8-3-4-12(17)10(5-8)16(21)24-13-7-9(23-2)6-11(14(13)18)15(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyPOTQSGSWUNBTDI-UHFFFAOYSA-N
XLogP4.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-bromo-5-methoxybenzoate
CID 8778433
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
(4-methoxyphenyl) 2,5-dibromobenzoate
CID 990766
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid?
The IUPAC name of 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid (CID 155797286) is 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid.
What is the SMILES notation for 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid?
The canonical SMILES for 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid is COc1ccc(Br)c(C(=O)Oc2cc(OC)cc(C(=O)O)c2Br)c1.
What is the InChIKey of 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid?
The InChIKey is POTQSGSWUNBTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O6/c1-22-8-3-4-12(17)10(5-8)16(21)24-13-7-9(23-2)6-11(14(13)18)15(19)20/h3-7H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid?
2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid has a molecular weight of 460.07 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid is sourced from PubChem (CID 155797286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).