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

C18H14Cl2N2O4 — CID 42905184

IUPACN'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H14Cl2N2O4/c19-12-7-5-11(9-13(12)20)6-8-17(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)/b8-6+
InChIKeyUVMLNJAWIDSEIB-SOFGYWHQSA-N
MW393.23 g/mol
LogP2.99
Rot. Bonds3

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

N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 42905184) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID42905184
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC NameN'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H14Cl2N2O4/c19-12-7-5-11(9-13(12)20)6-8-17(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)/b8-6+
InChIKeyUVMLNJAWIDSEIB-SOFGYWHQSA-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-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24559580
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332420
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660
(3R)-N'-(3,5-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8504581
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40522736
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N-(5-amino-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43548805
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 42905184) is N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is UVMLNJAWIDSEIB-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c19-12-7-5-11(9-13(12)20)6-8-17(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)/b8-6+.
What are the key properties of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[(E)-3-(3,4-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-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 42905184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).