(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid

C31H26Cl2N2O14 — CID 126390678

About (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid

(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126390678) has the molecular formula C31H26Cl2N2O14 and a molecular weight of 721.45 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 126390678
• Molecular Formula: C31H26Cl2N2O14
• Molecular Weight: 721.45 g/mol
• Exact Mass: 720.08
• IUPAC Name: (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)ccc1OC(C)=O
• InChI: InChI=1S/C31H26Cl2N2O14/c1-14(36)46-21-9-5-16(11-23(21)44-3)30(42)48-25(28(39)35-34-27(38)19-8-7-18(32)13-20(19)33)26(29(40)41)49-31(43)17-6-10-22(47-15(2)37)24(12-17)45-4/h5-13,25-26H,1-4H3,(H,34,38)(H,35,39)(H,40,41)/t25-,26-/m1/s1
• InChIKey: LGQZFZOYGCRJRZ-CLJLJLNGSA-N
• XLogP: 3.16
• TPSA: 219.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid (CID 126390678) is (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid.

What is the SMILES notation for (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid?

The canonical SMILES for (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid is COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)ccc1OC(C)=O.

What is the InChIKey of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid?

The InChIKey is LGQZFZOYGCRJRZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H26Cl2N2O14/c1-14(36)46-21-9-5-16(11-23(21)44-3)30(42)48-25(28(39)35-34-27(38)19-8-7-18(32)13-20(19)33)26(29(40)41)49-31(43)17-6-10-22(47-15(2)37)24(12-17)45-4/h5-13,25-26H,1-4H3,(H,34,38)(H,35,39)(H,40,41)/t25-,26-/m1/s1.

What are the key properties of (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid?

(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 721.45 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126390678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).