2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide

C17H21NO5 — CID 4906505

IUPAC2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCO)ccc12
InChIInChI=1S/C17H21NO5/c1-3-12-9-16(20)23-15-10-13(5-6-14(12)15)22-11(2)17(21)18-7-4-8-19/h5-6,9-11,19H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyVQNYIJJXXICAIA-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.62
Rot. Bonds7

About 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide

2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide (PubChem CID 4906505) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
PubChem CID4906505
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCO)ccc12
InChIInChI=1S/C17H21NO5/c1-3-12-9-16(20)23-15-10-13(5-6-14(12)15)22-11(2)17(21)18-7-4-8-19/h5-6,9-11,19H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyVQNYIJJXXICAIA-UHFFFAOYSA-N
XLogP1.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 6953924
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7580834
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511939
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171908297
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide (CID 4906505) is 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide is CCc1cc(=O)oc2cc(OC(C)C(=O)NCCCO)ccc12.
What is the InChIKey of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide?
The InChIKey is VQNYIJJXXICAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-12-9-16(20)23-15-10-13(5-6-14(12)15)22-11(2)17(21)18-7-4-8-19/h5-6,9-11,19H,3-4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide?
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide has a molecular weight of 319.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 4906505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).