1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

C18H17BrO4 — CID 50889226

IUPAC1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
SMILESCCOc1ccc(Br)cc1C(=O)CC(=O)c1cc(C)ccc1O
InChIInChI=1S/C18H17BrO4/c1-3-23-18-7-5-12(19)9-14(18)17(22)10-16(21)13-8-11(2)4-6-15(13)20/h4-9,20H,3,10H2,1-2H3
InChIKeyHTVNLOFERCSCMY-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.32
Rot. Bonds6

About 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione (PubChem CID 50889226) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
PubChem CID50889226
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
SMILESCCOc1ccc(Br)cc1C(=O)CC(=O)c1cc(C)ccc1O
InChIInChI=1S/C18H17BrO4/c1-3-23-18-7-5-12(19)9-14(18)17(22)10-16(21)13-8-11(2)4-6-15(13)20/h4-9,20H,3,10H2,1-2H3
InChIKeyHTVNLOFERCSCMY-UHFFFAOYSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889220
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
(2-bromo-5-methylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 81110926
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
5-bromo-2-ethoxy-N'-(2-ethoxyacetyl)benzohydrazide
CID 17140940
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
5-bromo-2-ethoxy-N'-(2-phenylacetyl)benzohydrazide
CID 17353032
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione (CID 50889226) is 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione is CCOc1ccc(Br)cc1C(=O)CC(=O)c1cc(C)ccc1O.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The InChIKey is HTVNLOFERCSCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-3-23-18-7-5-12(19)9-14(18)17(22)10-16(21)13-8-11(2)4-6-15(13)20/h4-9,20H,3,10H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione has a molecular weight of 377.23 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 50889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).