2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide

C13H13NO3 — CID 24834538

IUPAC2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-2-8-14-13(17)12(16)9-11(15)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17)
InChIKeyCKQJOPBXAZRFDT-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.13
Rot. Bonds6

About 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide

2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide (PubChem CID 24834538) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
PubChem CID24834538
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-2-8-14-13(17)12(16)9-11(15)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17)
InChIKeyCKQJOPBXAZRFDT-UHFFFAOYSA-N
XLogP1.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-phenyl-N-prop-2-enylbut-2-enamide
CID 3033129
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
N'-(2,4-dioxo-4-phenylbutanoyl)benzohydrazide
CID 4049162
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
N-(2-phenylethyl)-N'-prop-2-enyloxamide
CID 2058117
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
(E)-3-phenyl-N-prop-2-enylbut-2-enamide
CID 6435359

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide?
The IUPAC name of 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide (CID 24834538) is 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide.
What is the SMILES notation for 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide?
The canonical SMILES for 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide is C=CCNC(=O)C(=O)CC(=O)c1ccccc1.
What is the InChIKey of 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide?
The InChIKey is CKQJOPBXAZRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-8-14-13(17)12(16)9-11(15)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17).
What are the key properties of 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide?
2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide has a molecular weight of 231.25 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 24834538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).