methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate

C13H15NO3 — CID 14143898

IUPACmethyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
SMILESCCC(=O)Nc1ccccc1/C=C/C(=O)OC
InChIInChI=1S/C13H15NO3/c1-3-12(15)14-11-7-5-4-6-10(11)8-9-13(16)17-2/h4-9H,3H2,1-2H3,(H,14,15)/b9-8+
InChIKeyANQQRWHNRCJMDS-CMDGGOBGSA-N
MW233.27 g/mol
LogP2.22
Rot. Bonds4

About methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate

methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate (PubChem CID 14143898) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
PubChem CID14143898
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
SMILESCCC(=O)Nc1ccccc1/C=C/C(=O)OC
InChIInChI=1S/C13H15NO3/c1-3-12(15)14-11-7-5-4-6-10(11)8-9-13(16)17-2/h4-9H,3H2,1-2H3,(H,14,15)/b9-8+
InChIKeyANQQRWHNRCJMDS-CMDGGOBGSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate
CID 144963627
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
N-(2-acetamidophenyl)propanamide
CID 885895
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate (CID 14143898) is methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate is CCC(=O)Nc1ccccc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate?
The InChIKey is ANQQRWHNRCJMDS-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-12(15)14-11-7-5-4-6-10(11)8-9-13(16)17-2/h4-9H,3H2,1-2H3,(H,14,15)/b9-8+.
What are the key properties of methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate?
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 14143898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).