acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)

C184H170BBrCl5F12N15O21P4Pd — CID 161261832

About acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)

acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) (PubChem CID 161261832) has the molecular formula C184H170BBrCl5F12N15O21P4Pd and a molecular weight of 3653.74 g/mol. Its IUPAC name is acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 161261832
• Molecular Formula: C184H170BBrCl5F12N15O21P4Pd
• Molecular Weight: 3653.74 g/mol
• Exact Mass: 3647.82
• IUPAC Name: acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)
• SMILES: CC(=O)O.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1ccc(C(=O)O)c(N)c1F.COc1cccc(F)c1B(O)O.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Nc1c(C(=O)O)ccc(Br)c1F.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H29ClF2N4O3.4C18H15P.C15H8Cl2F2N2O.C15H9ClF2N2O2.C14H10ClF2NO3.C14H11F2NO3.C11H22N2O2.C7H8BFO3.C7H5BrFNO2.C2H4O2.CH4N2.Pd/c1-14-11-32(12-15(2)33(14)25(34)36-26(3,4)5)24-16-10-17(27)20(22(29)23(16)30-13-31-24)21-18(28)8-7-9-19(21)35-6;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-10-4-2-3-9(18)12(10)11-8(16)5-7-14(13(11)19)20-6-21-15(7)17;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-20-10-4-2-3-9(15)11(10)7-5-6-8(14(18)19)13(17)12(7)16;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;1-12-6-4-2-3-5(9)7(6)8(10)11;8-4-2-1-3(7(11)12)6(10)5(4)9;1-2(3)4;2-1-3;/h7-10,13-15H,11-12H2,1-6H3;4*1-15H;2-6H,1H3;2-6H,1H3,(H,19,20,21);2-5H,18H2,1H3,(H,19,20);2-6H,17H2,1H3,(H,18,19);8-9,12H,6-7H2,1-5H3;2-4,10-11H,1H3;1-2H,10H2,(H,11,12);1H3,(H,3,4);1H,(H3,2,3);/t14-,15+;;;;;;;;;8-,9+
• InChIKey: JVPBFTSHAJBXCK-SVSZSBCKSA-N
• XLogP: 37.39
• TPSA: 544.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3653.74
LogP ≤ 5	37.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) (CID 161261832) is acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) is CC(=O)O.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1ccc(C(=O)O)c(N)c1F.COc1cccc(F)c1B(O)O.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Nc1c(C(=O)O)ccc(Br)c1F.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?

The InChIKey is JVPBFTSHAJBXCK-SVSZSBCKSA-N. The full InChI is InChI=1S/C26H29ClF2N4O3.4C18H15P.C15H8Cl2F2N2O.C15H9ClF2N2O2.C14H10ClF2NO3.C14H11F2NO3.C11H22N2O2.C7H8BFO3.C7H5BrFNO2.C2H4O2.CH4N2.Pd/c1-14-11-32(12-15(2)33(14)25(34)36-26(3,4)5)24-16-10-17(27)20(22(29)23(16)30-13-31-24)21-18(28)8-7-9-19(21)35-6;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-10-4-2-3-9(18)12(10)11-8(16)5-7-14(13(11)19)20-6-21-15(7)17;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-20-10-4-2-3-9(15)11(10)7-5-6-8(14(18)19)13(17)12(7)16;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;1-12-6-4-2-3-5(9)7(6)8(10)11;8-4-2-1-3(7(11)12)6(10)5(4)9;1-2(3)4;2-1-3;/h7-10,13-15H,11-12H2,1-6H3;4*1-15H;2-6H,1H3;2-6H,1H3,(H,19,20,21);2-5H,18H2,1H3,(H,19,20);2-6H,17H2,1H3,(H,18,19);8-9,12H,6-7H2,1-5H3;2-4,10-11H,1H3;1-2H,10H2,(H,11,12);1H3,(H,3,4);1H,(H3,2,3);/t14-,15+;;;;;;;;;8-,9+;;;;;.

What are the key properties of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?

acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3653.74 g/mol, XLogP of 37.39, 28 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161261832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).