ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate

C19H19NO3 — CID 39346398

IUPACethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H19NO3/c1-3-23-19(22)16-5-4-6-17(13-16)20-12-11-18(21)15-9-7-14(2)8-10-15/h4-13,20H,3H2,1-2H3/b12-11+
InChIKeyWZFFSFHUFVLDDW-VAWYXSNFSA-N
MW309.37 g/mol
LogP3.98
Rot. Bonds6

About ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate

ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 39346398) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID39346398
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H19NO3/c1-3-23-19(22)16-5-4-6-17(13-16)20-12-11-18(21)15-9-7-14(2)8-10-15/h4-13,20H,3H2,1-2H3/b12-11+
InChIKeyWZFFSFHUFVLDDW-VAWYXSNFSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 2267875
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(cyanoamino)benzoate
CID 130015353
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 7348792
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 39346398) is ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is WZFFSFHUFVLDDW-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-23-19(22)16-5-4-6-17(13-16)20-12-11-18(21)15-9-7-14(2)8-10-15/h4-13,20H,3H2,1-2H3/b12-11+.
What are the key properties of ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 39346398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).