[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C21H20N2O6 — CID 71954362

IUPAC[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1ccc(C(=O)NNC(=O)COC(=O)C=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H20N2O6/c1-14-2-6-16(7-3-14)21(26)23-22-19(24)13-29-20(25)9-5-15-4-8-17-18(12-15)28-11-10-27-17/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,23,26)
InChIKeyADVCCKUGMURTER-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.78
Rot. Bonds5

About [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 71954362) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID71954362
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1ccc(C(=O)NNC(=O)COC(=O)C=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H20N2O6/c1-14-2-6-16(7-3-14)21(26)23-22-19(24)13-29-20(25)9-5-15-4-8-17-18(12-15)28-11-10-27-17/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,23,26)
InChIKeyADVCCKUGMURTER-UHFFFAOYSA-N
XLogP1.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724325
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623757
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8943745
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 71954362) is [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is Cc1ccc(C(=O)NNC(=O)COC(=O)C=Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is ADVCCKUGMURTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-14-2-6-16(7-3-14)21(26)23-22-19(24)13-29-20(25)9-5-15-4-8-17-18(12-15)28-11-10-27-17/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,23,26).
What are the key properties of [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 396.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 71954362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).