9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride

C21H28ClNO6 — CID 138397134

IUPAC9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride
SMILESCCOCC(COc1c2oc(C)cc2c(O)c2c(=O)ccoc12)N(CC)CC.Cl
InChIInChI=1S/C21H27NO6.ClH/c1-5-22(6-2)14(11-25-7-3)12-27-21-19-15(10-13(4)28-19)18(24)17-16(23)8-9-26-20(17)21;/h8-10,14,24H,5-7,11-12H2,1-4H3;1H
InChIKeyRDDGTKHXFBZFOO-UHFFFAOYSA-N
MW425.91 g/mol
LogP4.10
Rot. Bonds9

About 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride

9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride (PubChem CID 138397134) has the molecular formula C21H28ClNO6 and a molecular weight of 425.91 g/mol. Its IUPAC name is 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride.

Molecular Properties

Compound Name9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride
PubChem CID138397134
Molecular FormulaC21H28ClNO6
Molecular Weight425.91 g/mol
Exact Mass425.16
IUPAC Name9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride
SMILESCCOCC(COc1c2oc(C)cc2c(O)c2c(=O)ccoc12)N(CC)CC.Cl
InChIInChI=1S/C21H27NO6.ClH/c1-5-22(6-2)14(11-25-7-3)12-27-21-19-15(10-13(4)28-19)18(24)17-16(23)8-9-26-20(17)21;/h8-10,14,24H,5-7,11-12H2,1-4H3;1H
InChIKeyRDDGTKHXFBZFOO-UHFFFAOYSA-N
XLogP4.10
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride?
The IUPAC name of 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride (CID 138397134) is 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride.
What is the SMILES notation for 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride?
The canonical SMILES for 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride is CCOCC(COc1c2oc(C)cc2c(O)c2c(=O)ccoc12)N(CC)CC.Cl.
What is the InChIKey of 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride?
The InChIKey is RDDGTKHXFBZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6.ClH/c1-5-22(6-2)14(11-25-7-3)12-27-21-19-15(10-13(4)28-19)18(24)17-16(23)8-9-26-20(17)21;/h8-10,14,24H,5-7,11-12H2,1-4H3;1H.
What are the key properties of 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride?
9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride has a molecular weight of 425.91 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one;hydrochloride is sourced from PubChem (CID 138397134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).