dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium

C22H18NO5Pd- — CID 162401208

IUPACdimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium
SMILESCOC(=O)/[C-]=C(\C(=O)OC)c1cc(=O)n(Cc2ccccc2)c2ccccc12.[Pd]
InChIInChI=1S/C22H18NO5.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;/h3-12H,14H2,1-2H3;/q-1;
InChIKeyAFHBKAVJGYDZNW-UHFFFAOYSA-N
MW482.81 g/mol
LogP2.58
Rot. Bonds5

About dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium

dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium (PubChem CID 162401208) has the molecular formula C22H18NO5Pd- and a molecular weight of 482.81 g/mol. Its IUPAC name is dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium.

Molecular Properties

Compound Namedimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium
PubChem CID162401208
Molecular FormulaC22H18NO5Pd-
Molecular Weight482.81 g/mol
Exact Mass482.02
IUPAC Namedimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium
SMILESCOC(=O)/[C-]=C(\C(=O)OC)c1cc(=O)n(Cc2ccccc2)c2ccccc12.[Pd]
InChIInChI=1S/C22H18NO5.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;/h3-12H,14H2,1-2H3;/q-1;
InChIKeyAFHBKAVJGYDZNW-UHFFFAOYSA-N
XLogP2.58
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.81
LogP ≤ 52.58
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'}

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Related Compounds

Methyl 1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 1487878
Hydrocinnamic acid, 2-(N-methylbenzamido)-
CID 3055478
N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide
CID 4176103
Ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate
CID 5067419
Methyl 2-(2-oxo-1,2-dihydroquinolin-4-yl)acetate
CID 13548560
N-methyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide
CID 4178579
N-ethyl-N-(2-methylphenyl)-1-oxo-1H-isochromene-4-carboxamide
CID 4178697
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate
CID 122181885
(1-Methyl-2-oxo-1,2-dihydro-4-quinolinyl)acetic acid
CID 269194
ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate
CID 11349345

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium?
The IUPAC name of dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium (CID 162401208) is dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium.
What is the SMILES notation for dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium?
The canonical SMILES for dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium is COC(=O)/[C-]=C(\C(=O)OC)c1cc(=O)n(Cc2ccccc2)c2ccccc12.[Pd].
What is the InChIKey of dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium?
The InChIKey is AFHBKAVJGYDZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO5.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;/h3-12H,14H2,1-2H3;/q-1;.
What are the key properties of dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium?
dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium has a molecular weight of 482.81 g/mol, XLogP of 2.58, 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-oxoquinolin-4-yl)but-2-enedioate;palladium is sourced from PubChem (CID 162401208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).