N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C18H16N2O4 — CID 90643725

IUPACN'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccccc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O4/c21-17(9-6-13-4-2-1-3-5-13)19-20-18(22)14-7-8-15-16(12-14)24-11-10-23-15/h1-9,12H,10-11H2,(H,19,21)(H,20,22)/b9-6+
InChIKeyKOGRIKJYGMBXFL-RMKNXTFCSA-N
MW324.34 g/mol
LogP1.93
Rot. Bonds3

About N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 90643725) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID90643725
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC NameN'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccccc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O4/c21-17(9-6-13-4-2-1-3-5-13)19-20-18(22)14-7-8-15-16(12-14)24-11-10-23-15/h1-9,12H,10-11H2,(H,19,21)(H,20,22)/b9-6+
InChIKeyKOGRIKJYGMBXFL-RMKNXTFCSA-N
XLogP1.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 90643725) is N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(/C=C/c1ccccc1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is KOGRIKJYGMBXFL-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17(9-6-13-4-2-1-3-5-13)19-20-18(22)14-7-8-15-16(12-14)24-11-10-23-15/h1-9,12H,10-11H2,(H,19,21)(H,20,22)/b9-6+.
What are the key properties of N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 324.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 90643725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).