3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate

C18H18Br2O6 — CID 158388681

IUPAC3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Br)cc(OC(C)C)c1.O=C(O)c1cc(O)cc(Br)c1
InChIInChI=1S/C11H13BrO3.C7H5BrO3/c1-7(2)15-10-5-8(11(13)14-3)4-9(12)6-10;8-5-1-4(7(10)11)2-6(9)3-5/h4-7H,1-3H3;1-3,9H,(H,10,11)
InChIKeyGWRDWXZYWBAAQR-UHFFFAOYSA-N
MW490.14 g/mol
LogP4.88
Rot. Bonds4

About 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate

3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate (PubChem CID 158388681) has the molecular formula C18H18Br2O6 and a molecular weight of 490.14 g/mol. Its IUPAC name is 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Name3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
PubChem CID158388681
Molecular FormulaC18H18Br2O6
Molecular Weight490.14 g/mol
Exact Mass487.95
IUPAC Name3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Br)cc(OC(C)C)c1.O=C(O)c1cc(O)cc(Br)c1
InChIInChI=1S/C11H13BrO3.C7H5BrO3/c1-7(2)15-10-5-8(11(13)14-3)4-9(12)6-10;8-5-1-4(7(10)11)2-6(9)3-5/h4-7H,1-3H3;1-3,9H,(H,10,11)
InChIKeyGWRDWXZYWBAAQR-UHFFFAOYSA-N
XLogP4.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.14
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate?
The IUPAC name of 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate (CID 158388681) is 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate.
What is the SMILES notation for 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate?
The canonical SMILES for 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate is COC(=O)c1cc(Br)cc(OC(C)C)c1.O=C(O)c1cc(O)cc(Br)c1.
What is the InChIKey of 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate?
The InChIKey is GWRDWXZYWBAAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3.C7H5BrO3/c1-7(2)15-10-5-8(11(13)14-3)4-9(12)6-10;8-5-1-4(7(10)11)2-6(9)3-5/h4-7H,1-3H3;1-3,9H,(H,10,11).
What are the key properties of 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate?
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate has a molecular weight of 490.14 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate is sourced from PubChem (CID 158388681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).