6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one

C17H23NO4 — CID 44578881

IUPAC6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCCN(CC)CC(O)COc1ccc2oc(=O)cc(C)c2c1
InChIInChI=1S/C17H23NO4/c1-4-18(5-2)10-13(19)11-21-14-6-7-16-15(9-14)12(3)8-17(20)22-16/h6-9,13,19H,4-5,10-11H2,1-3H3
InChIKeyXISVELZPBQONBR-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.18
Rot. Bonds7

About 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one

6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one (PubChem CID 44578881) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
PubChem CID44578881
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCCN(CC)CC(O)COc1ccc2oc(=O)cc(C)c2c1
InChIInChI=1S/C17H23NO4/c1-4-18(5-2)10-13(19)11-21-14-6-7-16-15(9-14)12(3)8-17(20)22-16/h6-9,13,19H,4-5,10-11H2,1-3H3
InChIKeyXISVELZPBQONBR-UHFFFAOYSA-N
XLogP2.18
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-4-methylchromen-2-one
CID 91726871
6-decoxy-4-methylchromen-2-one
CID 3818631
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 4597513
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 45124676
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
1-(diethylamino)-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 2769832
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
CID 109413306
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064

Frequently Asked Questions

What is the IUPAC name of 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one?
The IUPAC name of 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one (CID 44578881) is 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one is CCN(CC)CC(O)COc1ccc2oc(=O)cc(C)c2c1.
What is the InChIKey of 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one?
The InChIKey is XISVELZPBQONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-18(5-2)10-13(19)11-21-14-6-7-16-15(9-14)12(3)8-17(20)22-16/h6-9,13,19H,4-5,10-11H2,1-3H3.
What are the key properties of 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one?
6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one has a molecular weight of 305.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one is sourced from PubChem (CID 44578881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).