dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)

C22H17NO5Pd — CID 162401210

IUPACdimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)
SMILESCOC(=O)/[C-]=C(\C(=O)OC)c1cc(=O)n(Cc2ccccc2)c2ccc[c-]c12.[Pd+2]
InChIInChI=1S/C22H17NO5.Pd/c1-27-21(25)13-18(22(26)28-2)17-12-20(24)23(14-15-8-4-3-5-9-15)19-11-7-6-10-16(17)19;/h3-9,11-12H,14H2,1-2H3;/q-2;+2
InChIKeyHXRLREZACOELFR-UHFFFAOYSA-N
MW481.80 g/mol
LogP2.38
Rot. Bonds5

About dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)

dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+) (PubChem CID 162401210) has the molecular formula C22H17NO5Pd and a molecular weight of 481.80 g/mol. Its IUPAC name is dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+).

Molecular Properties

Compound Namedimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)
PubChem CID162401210
Molecular FormulaC22H17NO5Pd
Molecular Weight481.80 g/mol
Exact Mass481.01
IUPAC Namedimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)
SMILESCOC(=O)/[C-]=C(\C(=O)OC)c1cc(=O)n(Cc2ccccc2)c2ccc[c-]c12.[Pd+2]
InChIInChI=1S/C22H17NO5.Pd/c1-27-21(25)13-18(22(26)28-2)17-12-20(24)23(14-15-8-4-3-5-9-15)19-11-7-6-10-16(17)19;/h3-9,11-12H,14H2,1-2H3;/q-2;+2
InChIKeyHXRLREZACOELFR-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.80
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+) with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
Ethyl 2-acetyl-3-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 372864
methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate
CID 163653236
1H-Pyrano[3,4-c]pyridine-3,8(4H,7H)-dione, 4-ethyl-7-(phenylmethyl)-
CID 12000456
Diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate
CID 23628364
Ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 25171484
dimethyl (Z)-2-[1-methyl-2-(p-tolyl)-4,5-dihydro-1H-pyrrol-3-yl]but-2-enedioate
CID 100980304
dimethyl 2-benzyl-3-phenyl-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dicarboxylate
CID 101556373
dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate
CID 134922785
1-Benzyl-2-methyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
CID 10858660
4H-Quinolizine-1,2-dicarboxylic acid, 4-oxo-3-(phenylmethyl)-, dimethyl ester
CID 631716
Methyl 2-(dibenzylamino)cyclobutene-1-carboxylate
CID 10614692

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)?
The IUPAC name of dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+) (CID 162401210) is dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+).
What is the SMILES notation for dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)?
The canonical SMILES for dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+) is COC(=O)/[C-]=C(\C(=O)OC)c1cc(=O)n(Cc2ccccc2)c2ccc[c-]c12.[Pd+2].
What is the InChIKey of dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)?
The InChIKey is HXRLREZACOELFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5.Pd/c1-27-21(25)13-18(22(26)28-2)17-12-20(24)23(14-15-8-4-3-5-9-15)19-11-7-6-10-16(17)19;/h3-9,11-12H,14H2,1-2H3;/q-2;+2.
What are the key properties of dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)?
dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+) has a molecular weight of 481.80 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+) is sourced from PubChem (CID 162401210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).