(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one

C16H12Br4O4 — CID 155514187

IUPAC(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one
SMILESCOc1c(Br)cc(C[C@H](O)C(=O)c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C16H12Br4O4/c1-24-16-11(19)2-7(3-12(16)20)4-13(21)14(22)8-5-9(17)15(23)10(18)6-8/h2-3,5-6,13,21,23H,4H2,1H3/t13-/m0/s1
InChIKeyBDHLYOOBKOGZBG-ZDUSSCGKSA-N
MW587.88 g/mol
LogP5.24
Rot. Bonds5

About (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one

(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one (PubChem CID 155514187) has the molecular formula C16H12Br4O4 and a molecular weight of 587.88 g/mol. Its IUPAC name is (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one
PubChem CID155514187
Molecular FormulaC16H12Br4O4
Molecular Weight587.88 g/mol
Exact Mass583.75
IUPAC Name(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one
SMILESCOc1c(Br)cc(C[C@H](O)C(=O)c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C16H12Br4O4/c1-24-16-11(19)2-7(3-12(16)20)4-13(21)14(22)8-5-9(17)15(23)10(18)6-8/h2-3,5-6,13,21,23H,4H2,1H3/t13-/m0/s1
InChIKeyBDHLYOOBKOGZBG-ZDUSSCGKSA-N
XLogP5.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.88
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one (CID 155514187) is (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one is COc1c(Br)cc(C[C@H](O)C(=O)c2cc(Br)c(O)c(Br)c2)cc1Br.
What is the InChIKey of (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one?
The InChIKey is BDHLYOOBKOGZBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12Br4O4/c1-24-16-11(19)2-7(3-12(16)20)4-13(21)14(22)8-5-9(17)15(23)10(18)6-8/h2-3,5-6,13,21,23H,4H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one?
(2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one has a molecular weight of 587.88 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 155514187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).