4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one

C17H19NO5 — CID 171915504

IUPAC4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CC(O)C3)c12
InChIInChI=1S/C17H19NO5/c1-3-11-6-16(21)23-14-5-10(2)4-13(17(11)14)22-9-15(20)18-7-12(19)8-18/h4-6,12,19H,3,7-9H2,1-2H3
InChIKeyWHFJZUUVUSBJEJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.25
Rot. Bonds4

About 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one

4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one (PubChem CID 171915504) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
PubChem CID171915504
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CC(O)C3)c12
InChIInChI=1S/C17H19NO5/c1-3-11-6-16(21)23-14-5-10(2)4-13(17(11)14)22-9-15(20)18-7-12(19)8-18/h4-6,12,19H,3,7-9H2,1-2H3
InChIKeyWHFJZUUVUSBJEJ-UHFFFAOYSA-N
XLogP1.25
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.25
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

(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171914201
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171908720
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171910084
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
CID 171914586
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 171916127

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one?
The IUPAC name of 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one (CID 171915504) is 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one.
What is the SMILES notation for 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one?
The canonical SMILES for 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CC(O)C3)c12.
What is the InChIKey of 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one?
The InChIKey is WHFJZUUVUSBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-11-6-16(21)23-14-5-10(2)4-13(17(11)14)22-9-15(20)18-7-12(19)8-18/h4-6,12,19H,3,7-9H2,1-2H3.
What are the key properties of 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one?
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one has a molecular weight of 317.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one is sourced from PubChem (CID 171915504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).