(2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone

C17H15Br3O5 — CID 129012235

IUPAC(2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(OC)c(OC)c(Br)c2Br)c(Br)c1OC
InChIInChI=1S/C17H15Br3O5/c1-22-10-6-5-8(13(19)16(10)24-3)15(21)9-7-11(23-2)17(25-4)14(20)12(9)18/h5-7H,1-4H3
InChIKeyJKVFOFXVZIOTKM-UHFFFAOYSA-N
MW539.01 g/mol
LogP5.24
Rot. Bonds6

About (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone

(2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone (PubChem CID 129012235) has the molecular formula C17H15Br3O5 and a molecular weight of 539.01 g/mol. Its IUPAC name is (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone
PubChem CID129012235
Molecular FormulaC17H15Br3O5
Molecular Weight539.01 g/mol
Exact Mass535.85
IUPAC Name(2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(OC)c(OC)c(Br)c2Br)c(Br)c1OC
InChIInChI=1S/C17H15Br3O5/c1-22-10-6-5-8(13(19)16(10)24-3)15(21)9-7-11(23-2)17(25-4)14(20)12(9)18/h5-7H,1-4H3
InChIKeyJKVFOFXVZIOTKM-UHFFFAOYSA-N
XLogP5.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone?
The IUPAC name of (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone (CID 129012235) is (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone?
The canonical SMILES for (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2cc(OC)c(OC)c(Br)c2Br)c(Br)c1OC.
What is the InChIKey of (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone?
The InChIKey is JKVFOFXVZIOTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br3O5/c1-22-10-6-5-8(13(19)16(10)24-3)15(21)9-7-11(23-2)17(25-4)14(20)12(9)18/h5-7H,1-4H3.
What are the key properties of (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone?
(2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone has a molecular weight of 539.01 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 129012235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).