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

C19H18N2O5 — CID 90643723

IUPACN'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N2O5/c1-24-15-6-2-13(3-7-15)4-9-18(22)20-21-19(23)14-5-8-16-17(12-14)26-11-10-25-16/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b9-4+
InChIKeyHRESQKRNIZIAQQ-RUDMXATFSA-N
MW354.36 g/mol
LogP1.94
Rot. Bonds4

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

N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 90643723) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID90643723
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N2O5/c1-24-15-6-2-13(3-7-15)4-9-18(22)20-21-19(23)14-5-8-16-17(12-14)26-11-10-25-16/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b9-4+
InChIKeyHRESQKRNIZIAQQ-RUDMXATFSA-N
XLogP1.94
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 90643723) is N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is HRESQKRNIZIAQQ-RUDMXATFSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-15-6-2-13(3-7-15)4-9-18(22)20-21-19(23)14-5-8-16-17(12-14)26-11-10-25-16/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b9-4+.
What are the key properties of N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 354.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 90643723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).