[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C26H22N2O4 — CID 42979297

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OCC#N)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H22N2O4/c1-19(32-25(29)16-13-20-11-14-22(15-12-20)31-18-17-27)26(30)28-24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-16,19H,18H2,1H3,(H,28,30)/b16-13+
InChIKeyVQESKTFQRLHWOA-DTQAZKPQSA-N
MW426.47 g/mol
LogP4.84
Rot. Bonds8

About [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 42979297) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID42979297
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OCC#N)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H22N2O4/c1-19(32-25(29)16-13-20-11-14-22(15-12-20)31-18-17-27)26(30)28-24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-16,19H,18H2,1H3,(H,28,30)/b16-13+
InChIKeyVQESKTFQRLHWOA-DTQAZKPQSA-N
XLogP4.84
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate 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

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953179
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486148
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 46623255
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 42979297) is [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1ccc(OCC#N)cc1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is VQESKTFQRLHWOA-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-19(32-25(29)16-13-20-11-14-22(15-12-20)31-18-17-27)26(30)28-24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-16,19H,18H2,1H3,(H,28,30)/b16-13+.
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42979297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).