(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C17H14BrNO3 — CID 2163913

IUPAC(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14BrNO3/c18-13-4-1-12(2-5-13)3-8-17(20)19-14-6-7-15-16(11-14)22-10-9-21-15/h1-8,11H,9-10H2,(H,19,20)/b8-3+
InChIKeyWIVDKVOYPFHMLG-FPYGCLRLSA-N
MW360.21 g/mol
LogP3.87
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 2163913) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID2163913
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14BrNO3/c18-13-4-1-12(2-5-13)3-8-17(20)19-14-6-7-15-16(11-14)22-10-9-21-15/h1-8,11H,9-10H2,(H,19,20)/b8-3+
InChIKeyWIVDKVOYPFHMLG-FPYGCLRLSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.87
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-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 2163913) is (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is WIVDKVOYPFHMLG-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-13-4-1-12(2-5-13)3-8-17(20)19-14-6-7-15-16(11-14)22-10-9-21-15/h1-8,11H,9-10H2,(H,19,20)/b8-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 360.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 2163913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).