4-[(3R)-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

C31H26ClNO6 — CID 147961611

About 4-[(3R)-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

4-[(3R)-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 (PubChem CID 147961611) has the molecular formula C31H26ClNO6 and a molecular weight of 551.05 g/mol. Its IUPAC name is 4-[(3R)-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.

Molecular Properties

• Compound Name: 4-[(3R)-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
• PubChem CID: 147961611
• Molecular Formula: C31H26ClNO6
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.19
• IUPAC Name: 4-[(3R)-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
• SMILES: [2H]c1c([2H])c([2H])c(C([2H])([2H])[C@H](C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H]
• InChI: InChI=1S/C31H26ClNO6/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/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38)/t27-/m1/s1/i3D,4D,5D,6D,7D,14D2
• InChIKey: IPPGMPPZINLRHP-AJKQLOHRSA-N
• XLogP: 5.67
• TPSA: 102.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-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?

The IUPAC name of 4-[(3R)-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 (CID 147961611) is 4-[(3R)-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.

What is the SMILES notation for 4-[(3R)-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?

The canonical SMILES for 4-[(3R)-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 is [2H]c1c([2H])c([2H])c(C([2H])([2H])[C@H](C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)c([2H])c1[2H].

What is the InChIKey of 4-[(3R)-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?

The InChIKey is IPPGMPPZINLRHP-AJKQLOHRSA-N. The full InChI is InChI=1S/C31H26ClNO6/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/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38)/t27-/m1/s1/i3D,4D,5D,6D,7D,14D2.

What are the key properties of 4-[(3R)-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?

4-[(3R)-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 has a molecular weight of 551.05 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-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 is sourced from PubChem (CID 147961611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).