N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide

C20H19NO3 — CID 6374421

IUPACN-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/C=C(\C(C)=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19NO3/c1-3-19(23)21-17-11-9-15(10-12-17)13-18(14(2)22)20(24)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,21,23)/b18-13+
InChIKeyDOKIUWAHFYOREG-QGOAFFKASA-N
MW321.38 g/mol
LogP3.89
Rot. Bonds6

About N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide

N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide (PubChem CID 6374421) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide
PubChem CID6374421
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC NameN-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/C=C(\C(C)=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19NO3/c1-3-19(23)21-17-11-9-15(10-12-17)13-18(14(2)22)20(24)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,21,23)/b18-13+
InChIKeyDOKIUWAHFYOREG-QGOAFFKASA-N
XLogP3.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
ethane;methane;N-phenylpropanamide
CID 159778408
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
CID 11244167
(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 5387707
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
N-(3-acetylphenyl)propanamide
CID 903063
N-[4-(2-chloroacetyl)phenyl]propanamide
CID 3429836

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide?
The IUPAC name of N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide (CID 6374421) is N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide?
The canonical SMILES for N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide is CCC(=O)Nc1ccc(/C=C(\C(C)=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide?
The InChIKey is DOKIUWAHFYOREG-QGOAFFKASA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-19(23)21-17-11-9-15(10-12-17)13-18(14(2)22)20(24)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,21,23)/b18-13+.
What are the key properties of N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide?
N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide has a molecular weight of 321.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide is sourced from PubChem (CID 6374421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).