3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one

C21H22O6 — CID 175239763

IUPAC3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one
SMILESCCCC(Oc1cccc2c(O)c(OCC)c(=O)oc12)c1ccc(O)cc1
InChIInChI=1S/C21H22O6/c1-3-6-16(13-9-11-14(22)12-10-13)26-17-8-5-7-15-18(23)20(25-4-2)21(24)27-19(15)17/h5,7-12,16,22-23H,3-4,6H2,1-2H3
InChIKeyHBIJTIKOTRGEOW-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.52
Rot. Bonds7

About 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one

3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one (PubChem CID 175239763) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one.

Molecular Properties

Compound Name3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one
PubChem CID175239763
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one
SMILESCCCC(Oc1cccc2c(O)c(OCC)c(=O)oc12)c1ccc(O)cc1
InChIInChI=1S/C21H22O6/c1-3-6-16(13-9-11-14(22)12-10-13)26-17-8-5-7-15-18(23)20(25-4-2)21(24)27-19(15)17/h5,7-12,16,22-23H,3-4,6H2,1-2H3
InChIKeyHBIJTIKOTRGEOW-UHFFFAOYSA-N
XLogP4.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one?
The IUPAC name of 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one (CID 175239763) is 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one.
What is the SMILES notation for 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one?
The canonical SMILES for 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one is CCCC(Oc1cccc2c(O)c(OCC)c(=O)oc12)c1ccc(O)cc1.
What is the InChIKey of 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one?
The InChIKey is HBIJTIKOTRGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-3-6-16(13-9-11-14(22)12-10-13)26-17-8-5-7-15-18(23)20(25-4-2)21(24)27-19(15)17/h5,7-12,16,22-23H,3-4,6H2,1-2H3.
What are the key properties of 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one?
3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one has a molecular weight of 370.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one is sourced from PubChem (CID 175239763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).