(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

C18H16FNO3 — CID 676095

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c19-15-5-1-13(2-6-15)9-10-20-18(21)8-4-14-3-7-16-17(11-14)23-12-22-16/h1-8,11H,9-10,12H2,(H,20,21)/b8-4+
InChIKeyNELCYPZFNZYVFF-XBXARRHUSA-N
MW313.33 g/mol
LogP2.93
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 676095) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID676095
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c19-15-5-1-13(2-6-15)9-10-20-18(21)8-4-14-3-7-16-17(11-14)23-12-22-16/h1-8,11H,9-10,12H2,(H,20,21)/b8-4+
InChIKeyNELCYPZFNZYVFF-XBXARRHUSA-N
XLogP2.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 676095) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is NELCYPZFNZYVFF-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-15-5-1-13(2-6-15)9-10-20-18(21)8-4-14-3-7-16-17(11-14)23-12-22-16/h1-8,11H,9-10,12H2,(H,20,21)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 313.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 676095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).