(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate

C16H14Br2O5 — CID 59017835

IUPAC(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
SMILESO=C(OCC(O)COc1ccccc1)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H14Br2O5/c17-13-6-10(7-14(18)15(13)20)16(21)23-9-11(19)8-22-12-4-2-1-3-5-12/h1-7,11,19-20H,8-9H2
InChIKeyNHLYFFXFWJYKSS-UHFFFAOYSA-N
MW446.09 g/mol
LogP3.51
Rot. Bonds6

About (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate

(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate (PubChem CID 59017835) has the molecular formula C16H14Br2O5 and a molecular weight of 446.09 g/mol. Its IUPAC name is (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
PubChem CID59017835
Molecular FormulaC16H14Br2O5
Molecular Weight446.09 g/mol
Exact Mass443.92
IUPAC Name(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
SMILESO=C(OCC(O)COc1ccccc1)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H14Br2O5/c17-13-6-10(7-14(18)15(13)20)16(21)23-9-11(19)8-22-12-4-2-1-3-5-12/h1-7,11,19-20H,8-9H2
InChIKeyNHLYFFXFWJYKSS-UHFFFAOYSA-N
XLogP3.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.09
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163571118
[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163809013
(2-hydroxy-3-phenoxypropyl) methylphosphanylformate
CID 59790512
(2-hydroxy-3-phenoxypropyl) 3-formyloxy-2-hydroxypropanoate
CID 163450025
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate?
The IUPAC name of (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate (CID 59017835) is (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate.
What is the SMILES notation for (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate?
The canonical SMILES for (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate is O=C(OCC(O)COc1ccccc1)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate?
The InChIKey is NHLYFFXFWJYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O5/c17-13-6-10(7-14(18)15(13)20)16(21)23-9-11(19)8-22-12-4-2-1-3-5-12/h1-7,11,19-20H,8-9H2.
What are the key properties of (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate?
(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate has a molecular weight of 446.09 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate is sourced from PubChem (CID 59017835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).