2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one

C20H23BrO7 — CID 68630537

IUPAC2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(C)Oc2c(OC)cc(Br)cc2OC)cc(OC)c1OC
InChIInChI=1S/C20H23BrO7/c1-11(28-20-16(25-4)9-13(21)10-17(20)26-5)18(22)12-7-14(23-2)19(27-6)15(8-12)24-3/h7-11H,1-6H3
InChIKeyWCQLANSRJOINNJ-UHFFFAOYSA-N
MW455.30 g/mol
LogP4.14
Rot. Bonds9

About 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one

2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 68630537) has the molecular formula C20H23BrO7 and a molecular weight of 455.30 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID68630537
Molecular FormulaC20H23BrO7
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(C)Oc2c(OC)cc(Br)cc2OC)cc(OC)c1OC
InChIInChI=1S/C20H23BrO7/c1-11(28-20-16(25-4)9-13(21)10-17(20)26-5)18(22)12-7-14(23-2)19(27-6)15(8-12)24-3/h7-11H,1-6H3
InChIKeyWCQLANSRJOINNJ-UHFFFAOYSA-N
XLogP4.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(2,6-dimethoxy-4-prop-1-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
CID 162960084
2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
CID 141408275
magnesium;5-bromo-1,2,3-trimethoxybenzene;hydride
CID 173037834
5-bromo-1,3-dimethoxy-2-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]benzene
CID 67359347
methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
CID 11065938
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
(2S)-2-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 11372975
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
2-(4-bromophenoxy)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 18083742
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one (CID 68630537) is 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(=O)C(C)Oc2c(OC)cc(Br)cc2OC)cc(OC)c1OC.
What is the InChIKey of 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is WCQLANSRJOINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO7/c1-11(28-20-16(25-4)9-13(21)10-17(20)26-5)18(22)12-7-14(23-2)19(27-6)15(8-12)24-3/h7-11H,1-6H3.
What are the key properties of 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one?
2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 455.30 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 68630537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).