4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate

C93H84BrCl3N4O18 — CID 160544457

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate (PubChem CID 160544457) has the molecular formula C93H84BrCl3N4O18 and a molecular weight of 1760.14 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate.

Molecular Properties

• Compound Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate
• PubChem CID: 160544457
• Molecular Formula: C93H84BrCl3N4O18
• Molecular Weight: 1760.14 g/mol
• Exact Mass: 1756.58
• IUPAC Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate
• SMILES: Nc1ccc(C(=O)O)cc1.[2H]c1c([2H])c([2H])c(C([2H])([2H])Br)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])C(C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])C(C(=O)O)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])C(C(=O)OCC)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H]
• InChI: InChI=1S/C31H26ClNO6.C25H24ClNO5.C23H20ClNO5.C7H7Br.C7H7NO2/c1-19(34)24-13-12-23(32)16-25(24)26-17-30(36)33(18-29(26)39-2)27(14-20-6-4-3-5-7-20)28(35)15-21-8-10-22(11-9-21)31(37)38;1-4-32-25(30)22(12-17-8-6-5-7-9-17)27-15-23(31-3)21(14-24(27)29)20-13-18(26)10-11-19(20)16(2)28;1-14(26)17-9-8-16(24)11-18(17)19-12-22(27)25(13-21(19)30-2)20(23(28)29)10-15-6-4-3-5-7-15;8-6-7-4-2-1-3-5-7;8-6-3-1-5(2-4-6)7(9)10/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38);5-11,13-15,22H,4,12H2,1-3H3;3-9,11-13,20H,10H2,1-2H3,(H,28,29);1-5H,6H2;1-4H,8H2,(H,9,10)/i3D,4D,5D,6D,7D,14D2;5D,6D,7D,8D,9D,12D2;3D,4D,5D,6D,7D,10D2;1D,2D,3D,4D,5D,6D2
• InChIKey: QXFUNTNGAWCCNM-MRYQJOPKSA-N
• XLogP: 18.20
• TPSA: 326.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.14
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate?

The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate (CID 160544457) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate.

What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate?

The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate is Nc1ccc(C(=O)O)cc1.[2H]c1c([2H])c([2H])c(C([2H])([2H])Br)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])C(C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])C(C(=O)O)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C([2H])([2H])C(C(=O)OCC)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H].

What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate?

The InChIKey is QXFUNTNGAWCCNM-MRYQJOPKSA-N. The full InChI is InChI=1S/C31H26ClNO6.C25H24ClNO5.C23H20ClNO5.C7H7Br.C7H7NO2/c1-19(34)24-13-12-23(32)16-25(24)26-17-30(36)33(18-29(26)39-2)27(14-20-6-4-3-5-7-20)28(35)15-21-8-10-22(11-9-21)31(37)38;1-4-32-25(30)22(12-17-8-6-5-7-9-17)27-15-23(31-3)21(14-24(27)29)20-13-18(26)10-11-19(20)16(2)28;1-14(26)17-9-8-16(24)11-18(17)19-12-22(27)25(13-21(19)30-2)20(23(28)29)10-15-6-4-3-5-7-15;8-6-7-4-2-1-3-5-7;8-6-3-1-5(2-4-6)7(9)10/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38);5-11,13-15,22H,4,12H2,1-3H3;3-9,11-13,20H,10H2,1-2H3,(H,28,29);1-5H,6H2;1-4H,8H2,(H,9,10)/i3D,4D,5D,6D,7D,14D2;5D,6D,7D,8D,9D,12D2;3D,4D,5D,6D,7D,10D2;1D,2D,3D,4D,5D,6D2;.

What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate?

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate has a molecular weight of 1760.14 g/mol, XLogP of 18.20, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate is sourced from PubChem (CID 160544457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).