3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one

C15H21NO4 — CID 123385953

IUPAC3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one
SMILES[H]/N=C(\C)c1ccc(OC(CO)C(C)=O)cc1OCCC
InChIInChI=1S/C15H21NO4/c1-4-7-19-14-8-12(5-6-13(14)10(2)16)20-15(9-17)11(3)18/h5-6,8,15-17H,4,7,9H2,1-3H3/b16-10+
InChIKeyYLRSYVAIEGWBRW-MHWRWJLKSA-N
MW279.34 g/mol
LogP2.19
Rot. Bonds8

About 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one

3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one (PubChem CID 123385953) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one
PubChem CID123385953
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one
SMILES[H]/N=C(\C)c1ccc(OC(CO)C(C)=O)cc1OCCC
InChIInChI=1S/C15H21NO4/c1-4-7-19-14-8-12(5-6-13(14)10(2)16)20-15(9-17)11(3)18/h5-6,8,15-17H,4,7,9H2,1-3H3/b16-10+
InChIKeyYLRSYVAIEGWBRW-MHWRWJLKSA-N
XLogP2.19
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-2-propoxyphenyl)ethanimine
CID 123923522
4-methoxy-2-propoxybenzenecarboximidamide;hydrochloride
CID 21250754
3-(4-ethanimidoyl-5-propoxy-2-pyridinyl)-1H-pyridin-2-one
CID 123949712
ethane;1-(2-ethoxy-4-methylphenyl)ethanimine;methanamine
CID 176566491
4-decoxy-2-hexoxybenzoic acid
CID 141156533
4-methyl-2-propoxybenzenecarboximidamide;hydrochloride
CID 21250746
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-butoxy-4-methoxybenzenecarboximidamide
CID 81302951
[4-[2-[4-(2-methylprop-2-enoyloxy)-2-propoxyphenyl]propan-2-yl]-3-propoxyphenyl] 2-methylprop-2-enoate
CID 70366856
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459
1-[5-[1-(ethylideneamino)buta-1,3-dien-2-yl]-2-propoxyphenyl]ethanimine
CID 123475923

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one?
The IUPAC name of 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one (CID 123385953) is 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one.
What is the SMILES notation for 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one?
The canonical SMILES for 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one is [H]/N=C(\C)c1ccc(OC(CO)C(C)=O)cc1OCCC.
What is the InChIKey of 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one?
The InChIKey is YLRSYVAIEGWBRW-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-7-19-14-8-12(5-6-13(14)10(2)16)20-15(9-17)11(3)18/h5-6,8,15-17H,4,7,9H2,1-3H3/b16-10+.
What are the key properties of 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one?
3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethanimidoyl-3-propoxyphenoxy)-4-hydroxybutan-2-one is sourced from PubChem (CID 123385953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).