bis(quinoline-3-carbonyl) (E)-but-2-enedioate

C24H14N2O6 — CID 174526131

IUPACbis(quinoline-3-carbonyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(=O)c1cnc2ccccc2c1)OC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C24H14N2O6/c27-21(31-23(29)17-11-15-5-1-3-7-19(15)25-13-17)9-10-22(28)32-24(30)18-12-16-6-2-4-8-20(16)26-14-18/h1-14H/b10-9+
InChIKeySZBPUNXZMUYMME-MDZDMXLPSA-N
MW426.38 g/mol
LogP3.41
Rot. Bonds4

About bis(quinoline-3-carbonyl) (E)-but-2-enedioate

bis(quinoline-3-carbonyl) (E)-but-2-enedioate (PubChem CID 174526131) has the molecular formula C24H14N2O6 and a molecular weight of 426.38 g/mol. Its IUPAC name is bis(quinoline-3-carbonyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(quinoline-3-carbonyl) (E)-but-2-enedioate
PubChem CID174526131
Molecular FormulaC24H14N2O6
Molecular Weight426.38 g/mol
Exact Mass426.09
IUPAC Namebis(quinoline-3-carbonyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(=O)c1cnc2ccccc2c1)OC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C24H14N2O6/c27-21(31-23(29)17-11-15-5-1-3-7-19(15)25-13-17)9-10-22(28)32-24(30)18-12-16-6-2-4-8-20(16)26-14-18/h1-14H/b10-9+
InChIKeySZBPUNXZMUYMME-MDZDMXLPSA-N
XLogP3.41
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl quinoline-3-carboxylate
CID 54359165
quinoline-3-carboxylate
CID 4608508
cyclopentyl quinoline-3-carboxylate
CID 91372569
1-quinolin-3-ylprop-2-en-1-one
CID 103453657
quinoline-3-carboxamide;hydrofluoride
CID 174911514
butyl quinoline-3-carboxylate
CID 54753708
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
2-quinolin-3-ylprop-2-enoyl chloride;hydrochloride
CID 19079187
(2-carbamoylphenyl) quinoline-3-carboxylate
CID 139568537
(E)-2-quinolin-3-ylbut-2-enamide
CID 174944026
3-piperidin-1-yl-1-quinolin-3-ylprop-2-en-1-one
CID 68717094
2-hydroxy-2-methyl-1-quinolin-3-ylpropan-1-one
CID 103446227

Frequently Asked Questions

What is the IUPAC name of bis(quinoline-3-carbonyl) (E)-but-2-enedioate?
The IUPAC name of bis(quinoline-3-carbonyl) (E)-but-2-enedioate (CID 174526131) is bis(quinoline-3-carbonyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(quinoline-3-carbonyl) (E)-but-2-enedioate?
The canonical SMILES for bis(quinoline-3-carbonyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(=O)c1cnc2ccccc2c1)OC(=O)c1cnc2ccccc2c1.
What is the InChIKey of bis(quinoline-3-carbonyl) (E)-but-2-enedioate?
The InChIKey is SZBPUNXZMUYMME-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H14N2O6/c27-21(31-23(29)17-11-15-5-1-3-7-19(15)25-13-17)9-10-22(28)32-24(30)18-12-16-6-2-4-8-20(16)26-14-18/h1-14H/b10-9+.
What are the key properties of bis(quinoline-3-carbonyl) (E)-but-2-enedioate?
bis(quinoline-3-carbonyl) (E)-but-2-enedioate has a molecular weight of 426.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(quinoline-3-carbonyl) (E)-but-2-enedioate is sourced from PubChem (CID 174526131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).