N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C19H17BrN2O5 — CID 55461391

IUPACN'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17BrN2O5/c1-25-15-6-4-14(20)10-12(15)3-7-18(23)21-22-19(24)13-2-5-16-17(11-13)27-9-8-26-16/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H,22,24)/b7-3+
InChIKeyPHLGWHKCWIXECU-XVNBXDOJSA-N
MW433.26 g/mol
LogP2.70
Rot. Bonds4

About N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55461391) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55461391
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC NameN'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17BrN2O5/c1-25-15-6-4-14(20)10-12(15)3-7-18(23)21-22-19(24)13-2-5-16-17(11-13)27-9-8-26-16/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H,22,24)/b7-3+
InChIKeyPHLGWHKCWIXECU-XVNBXDOJSA-N
XLogP2.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 52.70
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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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 55360634
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
CID 26712250
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 40723054
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 9339315
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4-methylbenzohydrazide
CID 2672384
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55461391) is N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1ccc(Br)cc1/C=C/C(=O)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is PHLGWHKCWIXECU-XVNBXDOJSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-25-15-6-4-14(20)10-12(15)3-7-18(23)21-22-19(24)13-2-5-16-17(11-13)27-9-8-26-16/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H,22,24)/b7-3+.
What are the key properties of N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 433.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55461391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).