1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H15BrO4 — CID 67106615

IUPAC1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc(O)c1Br
InChIInChI=1S/C19H15BrO4/c20-19-14(2-1-3-18(19)24)7-11-17(23)12-16(22)10-6-13-4-8-15(21)9-5-13/h1-11,21,24H,12H2
InChIKeyYVUQEHHYMZQOTC-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.12
Rot. Bonds6

About 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67106615) has the molecular formula C19H15BrO4 and a molecular weight of 387.23 g/mol. Its IUPAC name is 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67106615
Molecular FormulaC19H15BrO4
Molecular Weight387.23 g/mol
Exact Mass386.02
IUPAC Name1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc(O)c1Br
InChIInChI=1S/C19H15BrO4/c20-19-14(2-1-3-18(19)24)7-11-17(23)12-16(22)10-6-13-4-8-15(21)9-5-13/h1-11,21,24H,12H2
InChIKeyYVUQEHHYMZQOTC-UHFFFAOYSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 67106615) is 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc(O)c1Br.
What is the InChIKey of 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is YVUQEHHYMZQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO4/c20-19-14(2-1-3-18(19)24)7-11-17(23)12-16(22)10-6-13-4-8-15(21)9-5-13/h1-11,21,24H,12H2.
What are the key properties of 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 387.23 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67106615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).