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

C18H15FN2O4 — CID 90643721

IUPACN'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15FN2O4/c19-14-5-1-12(2-6-14)3-8-17(22)20-21-18(23)13-4-7-15-16(11-13)25-10-9-24-15/h1-8,11H,9-10H2,(H,20,22)(H,21,23)/b8-3+
InChIKeyAAMGHFYBPZUVNQ-FPYGCLRLSA-N
MW342.33 g/mol
LogP2.07
Rot. Bonds3

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

N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 90643721) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID90643721
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC NameN'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15FN2O4/c19-14-5-1-12(2-6-14)3-8-17(22)20-21-18(23)13-4-7-15-16(11-13)25-10-9-24-15/h1-8,11H,9-10H2,(H,20,22)(H,21,23)/b8-3+
InChIKeyAAMGHFYBPZUVNQ-FPYGCLRLSA-N
XLogP2.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.07
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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Related Compounds

2,3-Dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
N'-[2-(3,4-dimethoxyphenyl)acetyl]benzohydrazide
CID 2083285
4-(Benzyloxy)benzohydrazide
CID 1526486
3,4-Dimethoxybenzohydrazide
CID 1530859
Parp10/15-IN-3
CID 166597670
N-(Tert-butyl)-3,5-dimethyl-N'-((5-methyl-2,3-dihydro-1,4-benzodioxin-6-YL)carbonyl)benzohydrazide
CID 448258
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
N'-(2,4-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 2526877
N'-[4-(2-ethoxyphenoxy)butanoyl]-4-fluorobenzohydrazide
CID 4784004
(Z)-N'-((3E,5E)-6-phenylhexa-3,5-dien-2-ylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5920278
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 90643721) is N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(/C=C/c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is AAMGHFYBPZUVNQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-14-5-1-12(2-6-14)3-8-17(22)20-21-18(23)13-4-7-15-16(11-13)25-10-9-24-15/h1-8,11H,9-10H2,(H,20,22)(H,21,23)/b8-3+.
What are the key properties of N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 342.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 90643721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).