acetic acid;3-(4-acetylphenyl)prop-2-enamide

C13H15NO4 — CID 175181173

IUPACacetic acid;3-(4-acetylphenyl)prop-2-enamide
SMILESCC(=O)O.CC(=O)c1ccc(C=CC(N)=O)cc1
InChIInChI=1S/C11H11NO2.C2H4O2/c1-8(13)10-5-2-9(3-6-10)4-7-11(12)14;1-2(3)4/h2-7H,1H3,(H2,12,14);1H3,(H,3,4)
InChIKeyMJLPFQRKSQNKNT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.48
Rot. Bonds3

About acetic acid;3-(4-acetylphenyl)prop-2-enamide

acetic acid;3-(4-acetylphenyl)prop-2-enamide (PubChem CID 175181173) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is acetic acid;3-(4-acetylphenyl)prop-2-enamide.

Molecular Properties

Compound Nameacetic acid;3-(4-acetylphenyl)prop-2-enamide
PubChem CID175181173
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameacetic acid;3-(4-acetylphenyl)prop-2-enamide
SMILESCC(=O)O.CC(=O)c1ccc(C=CC(N)=O)cc1
InChIInChI=1S/C11H11NO2.C2H4O2/c1-8(13)10-5-2-9(3-6-10)4-7-11(12)14;1-2(3)4/h2-7H,1H3,(H2,12,14);1H3,(H,3,4)
InChIKeyMJLPFQRKSQNKNT-UHFFFAOYSA-N
XLogP1.48
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
(Z)-3-[3-(4-acetylphenyl)phenyl]prop-2-enamide
CID 170877551
(Z)-3-(4-acetylphenyl)prop-2-enoyl chloride
CID 42611107
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
CID 169482522
CID 88913216
CID 88913216
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(4-acetylphenyl)prop-2-enamide?
The IUPAC name of acetic acid;3-(4-acetylphenyl)prop-2-enamide (CID 175181173) is acetic acid;3-(4-acetylphenyl)prop-2-enamide.
What is the SMILES notation for acetic acid;3-(4-acetylphenyl)prop-2-enamide?
The canonical SMILES for acetic acid;3-(4-acetylphenyl)prop-2-enamide is CC(=O)O.CC(=O)c1ccc(C=CC(N)=O)cc1.
What is the InChIKey of acetic acid;3-(4-acetylphenyl)prop-2-enamide?
The InChIKey is MJLPFQRKSQNKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C2H4O2/c1-8(13)10-5-2-9(3-6-10)4-7-11(12)14;1-2(3)4/h2-7H,1H3,(H2,12,14);1H3,(H,3,4).
What are the key properties of acetic acid;3-(4-acetylphenyl)prop-2-enamide?
acetic acid;3-(4-acetylphenyl)prop-2-enamide has a molecular weight of 249.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(4-acetylphenyl)prop-2-enamide is sourced from PubChem (CID 175181173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).