2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C21H15BrO5 — CID 118728917

IUPAC2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C2C=C(c3ccccc3)Oc3ccc(Br)cc32)c1O
InChIInChI=1S/C21H15BrO5/c22-13-6-7-18-15(8-13)16(10-19(27-18)12-4-2-1-3-5-12)21-20(25)17(24)9-14(11-23)26-21/h1-10,16,23,25H,11H2
InChIKeyOHKJWLONEQMLQC-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.17
Rot. Bonds3

About 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 118728917) has the molecular formula C21H15BrO5 and a molecular weight of 427.25 g/mol. Its IUPAC name is 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID118728917
Molecular FormulaC21H15BrO5
Molecular Weight427.25 g/mol
Exact Mass426.01
IUPAC Name2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C2C=C(c3ccccc3)Oc3ccc(Br)cc32)c1O
InChIInChI=1S/C21H15BrO5/c22-13-6-7-18-15(8-13)16(10-19(27-18)12-4-2-1-3-5-12)21-20(25)17(24)9-14(11-23)26-21/h1-10,16,23,25H,11H2
InChIKeyOHKJWLONEQMLQC-UHFFFAOYSA-N
XLogP4.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 118728917) is 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C2C=C(c3ccccc3)Oc3ccc(Br)cc32)c1O.
What is the InChIKey of 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is OHKJWLONEQMLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO5/c22-13-6-7-18-15(8-13)16(10-19(27-18)12-4-2-1-3-5-12)21-20(25)17(24)9-14(11-23)26-21/h1-10,16,23,25H,11H2.
What are the key properties of 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 427.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-phenyl-4H-chromen-4-yl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 118728917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).