(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide

C21H23NO4 — CID 6077199

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCC(C)Oc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H23NO4/c1-15(2)25-17-10-7-16(8-11-17)9-12-21(23)22-13-18-14-24-19-5-3-4-6-20(19)26-18/h3-12,15,18H,13-14H2,1-2H3,(H,22,23)/b12-9+
InChIKeyAJJBBFYAASSTLA-FMIVXFBMSA-N
MW353.42 g/mol
LogP3.44
Rot. Bonds6

About (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 6077199) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID6077199
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCC(C)Oc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H23NO4/c1-15(2)25-17-10-7-16(8-11-17)9-12-21(23)22-13-18-14-24-19-5-3-4-6-20(19)26-18/h3-12,15,18H,13-14H2,1-2H3,(H,22,23)/b12-9+
InChIKeyAJJBBFYAASSTLA-FMIVXFBMSA-N
XLogP3.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide (CID 6077199) is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide is CC(C)Oc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is AJJBBFYAASSTLA-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(2)25-17-10-7-16(8-11-17)9-12-21(23)22-13-18-14-24-19-5-3-4-6-20(19)26-18/h3-12,15,18H,13-14H2,1-2H3,(H,22,23)/b12-9+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 353.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 6077199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).