(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide

C21H22N2O5 — CID 9472049

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O5/c1-2-15-3-7-17(8-4-15)28-14-21(25)23-22-20(24)10-6-16-5-9-18-19(13-16)27-12-11-26-18/h3-10,13H,2,11-12,14H2,1H3,(H,22,24)(H,23,25)/b10-6+
InChIKeyKXJKBRHHPNFBLM-UXBLZVDNSA-N
MW382.42 g/mol
LogP2.26
Rot. Bonds6

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 9472049) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide
PubChem CID9472049
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O5/c1-2-15-3-7-17(8-4-15)28-14-21(25)23-22-20(24)10-6-16-5-9-18-19(13-16)27-12-11-26-18/h3-10,13H,2,11-12,14H2,1H3,(H,22,24)(H,23,25)/b10-6+
InChIKeyKXJKBRHHPNFBLM-UXBLZVDNSA-N
XLogP2.26
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.26
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)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
CID 9471674
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 18159237
3-(1,3-benzodioxol-5-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 2788119
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 26712228
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
1-N',6-N'-bis[2-(4-ethylphenoxy)acetyl]hexanedihydrazide
CID 3385883
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide (CID 9472049) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide is CCc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is KXJKBRHHPNFBLM-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-15-3-7-17(8-4-15)28-14-21(25)23-22-20(24)10-6-16-5-9-18-19(13-16)27-12-11-26-18/h3-10,13H,2,11-12,14H2,1H3,(H,22,24)(H,23,25)/b10-6+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 382.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9472049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).