dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate

C28H22N2O5 — CID 24750393

IUPACdibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H22N2O5/c31-25-17-23(26(30-29-25)22-14-8-3-9-15-22)16-24(27(32)34-18-20-10-4-1-5-11-20)28(33)35-19-21-12-6-2-7-13-21/h1-17H,18-19H2,(H,29,31)
InChIKeyAPMJSNAKRQNEKS-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.31
Rot. Bonds8

About dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate

dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate (PubChem CID 24750393) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate
PubChem CID24750393
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Namedibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H22N2O5/c31-25-17-23(26(30-29-25)22-14-8-3-9-15-22)16-24(27(32)34-18-20-10-4-1-5-11-20)28(33)35-19-21-12-6-2-7-13-21/h1-17H,18-19H2,(H,29,31)
InChIKeyAPMJSNAKRQNEKS-UHFFFAOYSA-N
XLogP4.31
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.31
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-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24749935
(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
4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1H-pyridazin-6-one
CID 52912768
dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748773
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
4-(ethoxymethyl)-3-phenyl-1H-pyridazin-6-one
CID 10513640
3-(4-methoxyphenyl)-4-phenyl-1H-pyridazin-6-one
CID 18759983
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
CID 6916902
1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 122466930
benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate
CID 59852924

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate (CID 24750393) is dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate is O=C(OCc1ccccc1)C(=Cc1cc(=O)[nH]nc1-c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate?
The InChIKey is APMJSNAKRQNEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c31-25-17-23(26(30-29-25)22-14-8-3-9-15-22)16-24(27(32)34-18-20-10-4-1-5-11-20)28(33)35-19-21-12-6-2-7-13-21/h1-17H,18-19H2,(H,29,31).
What are the key properties of dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate?
dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate has a molecular weight of 466.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24750393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).