6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane

C14H20FNO5 — CID 172587741

IUPAC6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane
SMILESC=C(C)Nc1cc(C(C)=O)oc(=O)c1OCCOC.CF
InChIInChI=1S/C13H17NO5.CH3F/c1-8(2)14-10-7-11(9(3)15)19-13(16)12(10)18-6-5-17-4;1-2/h7,14H,1,5-6H2,2-4H3;1H3
InChIKeyNYEJWPHIOYRLGG-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.40
Rot. Bonds7

About 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane

6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane (PubChem CID 172587741) has the molecular formula C14H20FNO5 and a molecular weight of 301.31 g/mol. Its IUPAC name is 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane.

Molecular Properties

Compound Name6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane
PubChem CID172587741
Molecular FormulaC14H20FNO5
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane
SMILESC=C(C)Nc1cc(C(C)=O)oc(=O)c1OCCOC.CF
InChIInChI=1S/C13H17NO5.CH3F/c1-8(2)14-10-7-11(9(3)15)19-13(16)12(10)18-6-5-17-4;1-2/h7,14H,1,5-6H2,2-4H3;1H3
InChIKeyNYEJWPHIOYRLGG-UHFFFAOYSA-N
XLogP2.40
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-3-methoxy-4-(prop-1-en-2-ylamino)pyran-2-one
CID 172587829
methyl 5-(2-methoxyethoxy)-6-oxo-4-(pyrimidin-2-ylamino)pyran-2-carboxylate
CID 172587864
4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane
CID 171819047
methyl 4-methyl-6-oxo-5-propoxypyran-2-carboxylate
CID 172588560
1-[2,3-bis(2-methoxyethoxy)-4-methylphenyl]ethanone
CID 123152359
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 9268804
4-(3,5-dimethoxy-4-pyridinyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carbonyl chloride
CID 172588761
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-(2-methoxyethoxy)-4-[[(1R)-2-methoxy-1-phenylethyl]amino]-6-oxopyran-2-carboxamide
CID 171819019
N-[3-chloro-2-(2-methoxyethoxy)phenyl]-4-oxochromene-2-carboxamide
CID 47081673
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
CID 171819066

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane?
The IUPAC name of 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane (CID 172587741) is 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane.
What is the SMILES notation for 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane?
The canonical SMILES for 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane is C=C(C)Nc1cc(C(C)=O)oc(=O)c1OCCOC.CF.
What is the InChIKey of 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane?
The InChIKey is NYEJWPHIOYRLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5.CH3F/c1-8(2)14-10-7-11(9(3)15)19-13(16)12(10)18-6-5-17-4;1-2/h7,14H,1,5-6H2,2-4H3;1H3.
What are the key properties of 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane?
6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane has a molecular weight of 301.31 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(2-methoxyethoxy)-4-(prop-1-en-2-ylamino)pyran-2-one;fluoromethane is sourced from PubChem (CID 172587741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).