(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide

C19H19NO3 — CID 5387707

IUPAC(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide
SMILESCCOc1ccc(NC(=O)/C(=C/c2ccccc2)C(C)=O)cc1
InChIInChI=1S/C19H19NO3/c1-3-23-17-11-9-16(10-12-17)20-19(22)18(14(2)21)13-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,20,22)/b18-13+
InChIKeyKUWCUUUEBDJARF-QGOAFFKASA-N
MW309.37 g/mol
LogP3.70
Rot. Bonds6

About (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide

(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide (PubChem CID 5387707) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide
PubChem CID5387707
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide
SMILESCCOc1ccc(NC(=O)/C(=C/c2ccccc2)C(C)=O)cc1
InChIInChI=1S/C19H19NO3/c1-3-23-17-11-9-16(10-12-17)20-19(22)18(14(2)21)13-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,20,22)/b18-13+
InChIKeyKUWCUUUEBDJARF-QGOAFFKASA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.70
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

N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
N-(4-anilinophenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514453
(Z)-2-acetamido-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 8767931
(Z)-2-acetamido-N-[4-(2-ethoxyethoxy)phenyl]-3-phenylprop-2-enamide
CID 17130603
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
CID 78119677
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
1-(4-ethoxyphenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-phenylurea
CID 42697597
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide?
The IUPAC name of (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide (CID 5387707) is (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide?
The canonical SMILES for (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide is CCOc1ccc(NC(=O)/C(=C/c2ccccc2)C(C)=O)cc1.
What is the InChIKey of (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide?
The InChIKey is KUWCUUUEBDJARF-QGOAFFKASA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-23-17-11-9-16(10-12-17)20-19(22)18(14(2)21)13-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,20,22)/b18-13+.
What are the key properties of (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide?
(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide has a molecular weight of 309.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 5387707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).