N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H14Cl2N2O4 — CID 24559580

IUPACN'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H14Cl2N2O4/c19-12-7-11(8-13(20)9-12)5-6-17(23)21-22-18(24)16-10-25-14-3-1-2-4-15(14)26-16/h1-9,16H,10H2,(H,21,23)(H,22,24)/b6-5+
InChIKeyAZKLZZZBEIEVLI-AATRIKPKSA-N
MW393.23 g/mol
LogP2.99
Rot. Bonds3

About N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 24559580) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID24559580
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC NameN'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H14Cl2N2O4/c19-12-7-11(8-13(20)9-12)5-6-17(23)21-22-18(24)16-10-25-14-3-1-2-4-15(14)26-16/h1-9,16H,10H2,(H,21,23)(H,22,24)/b6-5+
InChIKeyAZKLZZZBEIEVLI-AATRIKPKSA-N
XLogP2.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 52.99
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

N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42905184
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504581
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332420
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749892
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616088
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 24559580) is N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(/C=C/c1cc(Cl)cc(Cl)c1)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is AZKLZZZBEIEVLI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c19-12-7-11(8-13(20)9-12)5-6-17(23)21-22-18(24)16-10-25-14-3-1-2-4-15(14)26-16/h1-9,16H,10H2,(H,21,23)(H,22,24)/b6-5+.
What are the key properties of N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 393.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 24559580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).