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

C18H17NO3 — CID 17087246

IUPAC[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate
SMILESCCC(=O)Nc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-17(20)19-15-9-11-16(12-10-15)22-18(21)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,19,20)/b13-8+
InChIKeyAPZKXDBORKCAKK-MDWZMJQESA-N
MW295.34 g/mol
LogP3.65
Rot. Bonds5

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

[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 17087246) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID17087246
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate
SMILESCCC(=O)Nc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-17(20)19-15-9-11-16(12-10-15)22-18(21)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,19,20)/b13-8+
InChIKeyAPZKXDBORKCAKK-MDWZMJQESA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.65
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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Related Compounds

[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate
CID 59668526
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 158955701

Frequently Asked Questions

What is the IUPAC name of [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate (CID 17087246) is [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate is CCC(=O)Nc1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is APZKXDBORKCAKK-MDWZMJQESA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-17(20)19-15-9-11-16(12-10-15)22-18(21)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,19,20)/b13-8+.
What are the key properties of [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate?
[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 17087246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).