2-amino-4-(4-propanoylphenoxy)but-1-en-1-one

C13H15NO3 — CID 176536189

IUPAC2-amino-4-(4-propanoylphenoxy)but-1-en-1-one
SMILESCCC(=O)c1ccc(OCCC(N)=C=O)cc1
InChIInChI=1S/C13H15NO3/c1-2-13(16)10-3-5-12(6-4-10)17-8-7-11(14)9-15/h3-6H,2,7-8,14H2,1H3
InChIKeyFWVCTVBHXVYBGB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.72
Rot. Bonds6

About 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one

2-amino-4-(4-propanoylphenoxy)but-1-en-1-one (PubChem CID 176536189) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one.

Molecular Properties

Compound Name2-amino-4-(4-propanoylphenoxy)but-1-en-1-one
PubChem CID176536189
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-amino-4-(4-propanoylphenoxy)but-1-en-1-one
SMILESCCC(=O)c1ccc(OCCC(N)=C=O)cc1
InChIInChI=1S/C13H15NO3/c1-2-13(16)10-3-5-12(6-4-10)17-8-7-11(14)9-15/h3-6H,2,7-8,14H2,1H3
InChIKeyFWVCTVBHXVYBGB-UHFFFAOYSA-N
XLogP1.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propanoylphenoxy)propanoic acid
CID 3050237
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
1-piperazin-1-yl-3-(4-propanoylphenoxy)propan-1-one
CID 82147379
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
1-(4-propanoylphenoxy)pentan-2-one
CID 62043613
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one?
The IUPAC name of 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one (CID 176536189) is 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one.
What is the SMILES notation for 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one?
The canonical SMILES for 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one is CCC(=O)c1ccc(OCCC(N)=C=O)cc1.
What is the InChIKey of 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one?
The InChIKey is FWVCTVBHXVYBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-13(16)10-3-5-12(6-4-10)17-8-7-11(14)9-15/h3-6H,2,7-8,14H2,1H3.
What are the key properties of 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one?
2-amino-4-(4-propanoylphenoxy)but-1-en-1-one has a molecular weight of 233.27 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-propanoylphenoxy)but-1-en-1-one is sourced from PubChem (CID 176536189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).