dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate

C22H18N2O5 — CID 24749935

IUPACdibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cn[nH]c(=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H18N2O5/c25-20-12-18(13-23-24-20)11-19(21(26)28-14-16-7-3-1-4-8-16)22(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,25)
InChIKeyKMZBPAYJQHADAS-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.64
Rot. Bonds7

About dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate

dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate (PubChem CID 24749935) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
PubChem CID24749935
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namedibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cn[nH]c(=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H18N2O5/c25-20-12-18(13-23-24-20)11-19(21(26)28-14-16-7-3-1-4-8-16)22(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,25)
InChIKeyKMZBPAYJQHADAS-UHFFFAOYSA-N
XLogP2.64
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748773
dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24750393
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547
benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate
CID 59852924
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
CID 6916902
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate
CID 10758776
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate (CID 24749935) is dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate is O=C(OCc1ccccc1)C(=Cc1cn[nH]c(=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate?
The InChIKey is KMZBPAYJQHADAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-20-12-18(13-23-24-20)11-19(21(26)28-14-16-7-3-1-4-8-16)22(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,25).
What are the key properties of dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate?
dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate has a molecular weight of 390.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24749935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).