4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

C30H35ClN2O10 — CID 174242338

About 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174242338) has the molecular formula C30H35ClN2O10 and a molecular weight of 619.07 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 174242338
• Molecular Formula: C30H35ClN2O10
• Molecular Weight: 619.07 g/mol
• Exact Mass: 618.20
• IUPAC Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2c(c(Cl)c1OCCCOc1cc3c(cc1O)CN(C(=O)CC(C)C(=O)O)C3)CN(C(=O)CC(C)C(=O)O)C2
• InChI: InChI=1S/C30H35ClN2O10/c1-16(29(37)38)7-25(35)32-12-18-9-22(34)23(10-19(18)13-32)42-5-4-6-43-28-24(41-3)11-20-14-33(15-21(20)27(28)31)26(36)8-17(2)30(39)40/h9-11,16-17,34H,4-8,12-15H2,1-3H3,(H,37,38)(H,39,40)
• InChIKey: JENUHKQLMHRJLI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 163.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.07
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 174242338) is 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(c(Cl)c1OCCCOc1cc3c(cc1O)CN(C(=O)CC(C)C(=O)O)C3)CN(C(=O)CC(C)C(=O)O)C2.

What is the InChIKey of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is JENUHKQLMHRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O10/c1-16(29(37)38)7-25(35)32-12-18-9-22(34)23(10-19(18)13-32)42-5-4-6-43-28-24(41-3)11-20-14-33(15-21(20)27(28)31)26(36)8-17(2)30(39)40/h9-11,16-17,34H,4-8,12-15H2,1-3H3,(H,37,38)(H,39,40).

What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 619.07 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174242338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).