methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride

C18H24ClNO5 — CID 6603244

IUPACmethyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl
InChIInChI=1S/C18H23NO5.ClH/c1-5-19(6-2)10-14-15(20)8-7-12-11(3)13(9-16(21)23-4)18(22)24-17(12)14;/h7-8,20H,5-6,9-10H2,1-4H3;1H
InChIKeyQSXWYSPZLNPGFA-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.79
Rot. Bonds6

About methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride

methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride (PubChem CID 6603244) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
PubChem CID6603244
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl
InChIInChI=1S/C18H23NO5.ClH/c1-5-19(6-2)10-14-15(20)8-7-12-11(3)13(9-16(21)23-4)18(22)24-17(12)14;/h7-8,20H,5-6,9-10H2,1-4H3;1H
InChIKeyQSXWYSPZLNPGFA-UHFFFAOYSA-N
XLogP2.79
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride (CID 6603244) is methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride is CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl.
What is the InChIKey of methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
The InChIKey is QSXWYSPZLNPGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5.ClH/c1-5-19(6-2)10-14-15(20)8-7-12-11(3)13(9-16(21)23-4)18(22)24-17(12)14;/h7-8,20H,5-6,9-10H2,1-4H3;1H.
What are the key properties of methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride?
methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride is sourced from PubChem (CID 6603244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).