1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone

C16H11BrCl4O4 — CID 157233562

IUPAC1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc(Cl)c1O.CC(=O)c1c(O)c(Cl)cc(Br)c1Cl
InChIInChI=1S/C8H5BrCl2O2.C8H6Cl2O2/c1-3(12)6-7(11)4(9)2-5(10)8(6)13;1-4(11)7-5(9)2-3-6(10)8(7)12/h2,13H,1H3;2-3,12H,1H3
InChIKeyAUJMESKDBAGXGK-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.57
Rot. Bonds2

About 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone

1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone (PubChem CID 157233562) has the molecular formula C16H11BrCl4O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone
PubChem CID157233562
Molecular FormulaC16H11BrCl4O4
Molecular Weight488.98 g/mol
Exact Mass485.86
IUPAC Name1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone
SMILESCC(=O)c1c(Cl)ccc(Cl)c1O.CC(=O)c1c(O)c(Cl)cc(Br)c1Cl
InChIInChI=1S/C8H5BrCl2O2.C8H6Cl2O2/c1-3(12)6-7(11)4(9)2-5(10)8(6)13;1-4(11)7-5(9)2-3-6(10)8(7)12/h2,13H,1H3;2-3,12H,1H3
InChIKeyAUJMESKDBAGXGK-UHFFFAOYSA-N
XLogP6.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone (CID 157233562) is 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone is CC(=O)c1c(Cl)ccc(Cl)c1O.CC(=O)c1c(O)c(Cl)cc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone?
The InChIKey is AUJMESKDBAGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O2.C8H6Cl2O2/c1-3(12)6-7(11)4(9)2-5(10)8(6)13;1-4(11)7-5(9)2-3-6(10)8(7)12/h2,13H,1H3;2-3,12H,1H3.
What are the key properties of 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone?
1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone has a molecular weight of 488.98 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone is sourced from PubChem (CID 157233562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).