acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid

C42H56BBrN2O10Pd — CID 158447496

IUPACacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid
SMILESC.C.CC(=O)O.CC(=O)O.COc1ccc(CN2CCCC2=O)cc1-c1ccccc1.COc1ccc(CN2CCCC2=O)cc1Br.OB(O)c1ccccc1.[Pd]
InChIInChI=1S/C18H19NO2.C12H14BrNO2.C6H7BO2.2C2H4O2.2CH4.Pd/c1-21-17-10-9-14(13-19-11-5-8-18(19)20)12-16(17)15-6-3-2-4-7-15;1-16-11-5-4-9(7-10(11)13)8-14-6-2-3-12(14)15;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4;;;/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3;4-5,7H,2-3,6,8H2,1H3;1-5,8-9H;2*1H3,(H,3,4);2*1H4;
InChIKeyBVUPLVGKQVJDKS-UHFFFAOYSA-N
MW946.05 g/mol
LogP6.88
Rot. Bonds8

About acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid

acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid (PubChem CID 158447496) has the molecular formula C42H56BBrN2O10Pd and a molecular weight of 946.05 g/mol. Its IUPAC name is acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid.

Molecular Properties

Compound Nameacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid
PubChem CID158447496
Molecular FormulaC42H56BBrN2O10Pd
Molecular Weight946.05 g/mol
Exact Mass944.22
IUPAC Nameacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid
SMILESC.C.CC(=O)O.CC(=O)O.COc1ccc(CN2CCCC2=O)cc1-c1ccccc1.COc1ccc(CN2CCCC2=O)cc1Br.OB(O)c1ccccc1.[Pd]
InChIInChI=1S/C18H19NO2.C12H14BrNO2.C6H7BO2.2C2H4O2.2CH4.Pd/c1-21-17-10-9-14(13-19-11-5-8-18(19)20)12-16(17)15-6-3-2-4-7-15;1-16-11-5-4-9(7-10(11)13)8-14-6-2-3-12(14)15;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4;;;/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3;4-5,7H,2-3,6,8H2,1H3;1-5,8-9H;2*1H3,(H,3,4);2*1H4;
InChIKeyBVUPLVGKQVJDKS-UHFFFAOYSA-N
XLogP6.88
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.05
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid?
The IUPAC name of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid (CID 158447496) is acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid.
What is the SMILES notation for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid?
The canonical SMILES for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid is C.C.CC(=O)O.CC(=O)O.COc1ccc(CN2CCCC2=O)cc1-c1ccccc1.COc1ccc(CN2CCCC2=O)cc1Br.OB(O)c1ccccc1.[Pd].
What is the InChIKey of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid?
The InChIKey is BVUPLVGKQVJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C12H14BrNO2.C6H7BO2.2C2H4O2.2CH4.Pd/c1-21-17-10-9-14(13-19-11-5-8-18(19)20)12-16(17)15-6-3-2-4-7-15;1-16-11-5-4-9(7-10(11)13)8-14-6-2-3-12(14)15;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4;;;/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3;4-5,7H,2-3,6,8H2,1H3;1-5,8-9H;2*1H3,(H,3,4);2*1H4;.
What are the key properties of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid?
acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid has a molecular weight of 946.05 g/mol, XLogP of 6.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-one;methane;1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one;palladium;phenylboronic acid is sourced from PubChem (CID 158447496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).