dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate

C29H24N2O5 — CID 24748773

IUPACdibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H24N2O5/c32-27-17-25(18-30-31(27)19-22-10-4-1-5-11-22)16-26(28(33)35-20-23-12-6-2-7-13-23)29(34)36-21-24-14-8-3-9-15-24/h1-18H,19-21H2
InChIKeyJRYUHVFWRAZZEN-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.16
Rot. Bonds9

About dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate

dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24748773) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24748773
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Namedibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESO=C(OCc1ccccc1)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H24N2O5/c32-27-17-25(18-30-31(27)19-22-10-4-1-5-11-22)16-26(28(33)35-20-23-12-6-2-7-13-23)29(34)36-21-24-14-8-3-9-15-24/h1-18H,19-21H2
InChIKeyJRYUHVFWRAZZEN-UHFFFAOYSA-N
XLogP4.16
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 24750057
(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
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
2-benzyl-5-phenylpyridazin-3-one
CID 71418083
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
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-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24750393
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24748773) is dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is O=C(OCc1ccccc1)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is JRYUHVFWRAZZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c32-27-17-25(18-30-31(27)19-22-10-4-1-5-11-22)16-26(28(33)35-20-23-12-6-2-7-13-23)29(34)36-21-24-14-8-3-9-15-24/h1-18H,19-21H2.
What are the key properties of dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 480.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24748773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).