(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide

C17H14FNO3 — CID 2597151

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14FNO3/c18-14-3-1-2-12(8-14)5-7-17(20)19-10-13-4-6-15-16(9-13)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b7-5+
InChIKeyKWWWNUISTZKCLW-FNORWQNLSA-N
MW299.30 g/mol
LogP2.88
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 2597151) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide
PubChem CID2597151
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14FNO3/c18-14-3-1-2-12(8-14)5-7-17(20)19-10-13-4-6-15-16(9-13)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b7-5+
InChIKeyKWWWNUISTZKCLW-FNORWQNLSA-N
XLogP2.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.88
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)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide (CID 2597151) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is KWWWNUISTZKCLW-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-14-3-1-2-12(8-14)5-7-17(20)19-10-13-4-6-15-16(9-13)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b7-5+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 299.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2597151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).