(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate

C16H13BrO6 — CID 7560962

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H13BrO6/c1-20-10-2-3-13(18)11(5-10)16(19)21-7-9-4-14-15(6-12(9)17)23-8-22-14/h2-6,18H,7-8H2,1H3
InChIKeyLARJIXWOEBQMCM-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.25
Rot. Bonds4

About (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate

(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate (PubChem CID 7560962) has the molecular formula C16H13BrO6 and a molecular weight of 381.18 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
PubChem CID7560962
Molecular FormulaC16H13BrO6
Molecular Weight381.18 g/mol
Exact Mass379.99
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H13BrO6/c1-20-10-2-3-13(18)11(5-10)16(19)21-7-9-4-14-15(6-12(9)17)23-8-22-14/h2-6,18H,7-8H2,1H3
InChIKeyLARJIXWOEBQMCM-UHFFFAOYSA-N
XLogP3.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7431990
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
(5-acetyl-2-methoxyphenyl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429918
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611627
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 643011
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate (CID 7560962) is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate?
The InChIKey is LARJIXWOEBQMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO6/c1-20-10-2-3-13(18)11(5-10)16(19)21-7-9-4-14-15(6-12(9)17)23-8-22-14/h2-6,18H,7-8H2,1H3.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate has a molecular weight of 381.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 7560962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).