[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate

C18H15NO3 — CID 59668526

IUPAC[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate
SMILESC=CC(=O)Nc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO3/c1-2-17(20)19-15-9-11-16(12-10-15)22-18(21)13-8-14-6-4-3-5-7-14/h2-13H,1H2,(H,19,20)/b13-8+
InChIKeyCMTKQKONVIMGBB-MDWZMJQESA-N
MW293.32 g/mol
LogP3.43
Rot. Bonds5

About [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate

[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 59668526) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID59668526
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate
SMILESC=CC(=O)Nc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO3/c1-2-17(20)19-15-9-11-16(12-10-15)22-18(21)13-8-14-6-4-3-5-7-14/h2-13H,1H2,(H,19,20)/b13-8+
InChIKeyCMTKQKONVIMGBB-MDWZMJQESA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate (CID 59668526) is [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate is C=CC(=O)Nc1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is CMTKQKONVIMGBB-MDWZMJQESA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-17(20)19-15-9-11-16(12-10-15)22-18(21)13-8-14-6-4-3-5-7-14/h2-13H,1H2,(H,19,20)/b13-8+.
What are the key properties of [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate?
[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 293.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 59668526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).