acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium

C43H46BBrCl2N2O10Pd — CID 158718932

IUPACacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium
SMILESC.CC(=O)O.CC(=O)O.COc1ccc(Cn2ccccc2=O)cc1-c1cccc(Cl)c1.COc1ccc(Cn2ccccc2=O)cc1Br.OB(O)c1cccc(Cl)c1.[Pd]
InChIInChI=1S/C19H16ClNO2.C13H12BrNO2.C6H6BClO2.2C2H4O2.CH4.Pd/c1-23-18-9-8-14(13-21-10-3-2-7-19(21)22)11-17(18)15-5-4-6-16(20)12-15;1-17-12-6-5-10(8-11(12)14)9-15-7-3-2-4-13(15)16;8-6-3-1-2-5(4-6)7(9)10;2*1-2(3)4;;/h2-12H,13H2,1H3;2-8H,9H2,1H3;1-4,9-10H;2*1H3,(H,3,4);1H4;
InChIKeyFPFHLHCRWJCYCC-UHFFFAOYSA-N
MW1018.89 g/mol
LogP7.73
Rot. Bonds8

About acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium

acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium (PubChem CID 158718932) has the molecular formula C43H46BBrCl2N2O10Pd and a molecular weight of 1018.89 g/mol. Its IUPAC name is acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium.

Molecular Properties

Compound Nameacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium
PubChem CID158718932
Molecular FormulaC43H46BBrCl2N2O10Pd
Molecular Weight1018.89 g/mol
Exact Mass1016.08
IUPAC Nameacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium
SMILESC.CC(=O)O.CC(=O)O.COc1ccc(Cn2ccccc2=O)cc1-c1cccc(Cl)c1.COc1ccc(Cn2ccccc2=O)cc1Br.OB(O)c1cccc(Cl)c1.[Pd]
InChIInChI=1S/C19H16ClNO2.C13H12BrNO2.C6H6BClO2.2C2H4O2.CH4.Pd/c1-23-18-9-8-14(13-21-10-3-2-7-19(21)22)11-17(18)15-5-4-6-16(20)12-15;1-17-12-6-5-10(8-11(12)14)9-15-7-3-2-4-13(15)16;8-6-3-1-2-5(4-6)7(9)10;2*1-2(3)4;;/h2-12H,13H2,1H3;2-8H,9H2,1H3;1-4,9-10H;2*1H3,(H,3,4);1H4;
InChIKeyFPFHLHCRWJCYCC-UHFFFAOYSA-N
XLogP7.73
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.89
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium with MolForge

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Related Compounds

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
acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium
CID 159625411
[3-(3-chlorophenyl)-4-methoxyphenyl]methyl hydrogen carbonate
CID 141248604
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901962
1-[2-[4-methoxy-3-(3-methylphenyl)phenyl]ethyl]pyridin-2-one
CID 90305002
1-[(3-amino-4-methoxyphenyl)methyl]pyridin-2-one
CID 43111801
1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-3-methylpiperidine
CID 155556362
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54970751
5-chloro-4-iodo-2-methoxy-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzamide
CID 55881478
[4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]phenyl]methanamine;hydrochloride
CID 68789943
4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline
CID 58019873

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium?
The IUPAC name of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium (CID 158718932) is acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium.
What is the SMILES notation for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium?
The canonical SMILES for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium is C.CC(=O)O.CC(=O)O.COc1ccc(Cn2ccccc2=O)cc1-c1cccc(Cl)c1.COc1ccc(Cn2ccccc2=O)cc1Br.OB(O)c1cccc(Cl)c1.[Pd].
What is the InChIKey of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium?
The InChIKey is FPFHLHCRWJCYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2.C13H12BrNO2.C6H6BClO2.2C2H4O2.CH4.Pd/c1-23-18-9-8-14(13-21-10-3-2-7-19(21)22)11-17(18)15-5-4-6-16(20)12-15;1-17-12-6-5-10(8-11(12)14)9-15-7-3-2-4-13(15)16;8-6-3-1-2-5(4-6)7(9)10;2*1-2(3)4;;/h2-12H,13H2,1H3;2-8H,9H2,1H3;1-4,9-10H;2*1H3,(H,3,4);1H4;.
What are the key properties of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium?
acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium has a molecular weight of 1018.89 g/mol, XLogP of 7.73, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-2-one;(3-chlorophenyl)boronic acid;1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridin-2-one;methane;palladium is sourced from PubChem (CID 158718932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).