(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate

C15H11BrO5 — CID 7433927

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1ccc(O)cc1
InChIInChI=1S/C15H11BrO5/c16-12-6-14-13(20-8-21-14)5-10(12)7-19-15(18)9-1-3-11(17)4-2-9/h1-6,17H,7-8H2
InChIKeyDCLPUJGQZKKHSC-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.24
Rot. Bonds3

About (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate

(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate (PubChem CID 7433927) has the molecular formula C15H11BrO5 and a molecular weight of 351.15 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
PubChem CID7433927
Molecular FormulaC15H11BrO5
Molecular Weight351.15 g/mol
Exact Mass349.98
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1ccc(O)cc1
InChIInChI=1S/C15H11BrO5/c16-12-6-14-13(20-8-21-14)5-10(12)7-19-15(18)9-1-3-11(17)4-2-9/h1-6,17H,7-8H2
InChIKeyDCLPUJGQZKKHSC-UHFFFAOYSA-N
XLogP3.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7431990
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7560962
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
CID 7533522
methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate
CID 8534250
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate (CID 7433927) is (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate is O=C(OCc1cc2c(cc1Br)OCO2)c1ccc(O)cc1.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate?
The InChIKey is DCLPUJGQZKKHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO5/c16-12-6-14-13(20-8-21-14)5-10(12)7-19-15(18)9-1-3-11(17)4-2-9/h1-6,17H,7-8H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate has a molecular weight of 351.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate is sourced from PubChem (CID 7433927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).