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

C30H34ClFN2O10 — CID 174242397

About 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 174242397) has the molecular formula C30H34ClFN2O10 and a molecular weight of 637.06 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 174242397
• Molecular Formula: C30H34ClFN2O10
• Molecular Weight: 637.06 g/mol
• Exact Mass: 636.19
• IUPAC Name: 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2c(c(Cl)c1OCCCOc1c(O)cc3c(c1F)CN(C(=O)CC(C)C(=O)O)C3)CN(C(=O)CC(C)C(=O)O)C2
• InChI: InChI=1S/C30H34ClFN2O10/c1-15(29(38)39)7-23(36)33-12-18-10-22(42-3)28(25(31)19(18)13-33)44-6-4-5-43-27-21(35)9-17-11-34(14-20(17)26(27)32)24(37)8-16(2)30(40)41/h9-10,15-16,35H,4-8,11-14H2,1-3H3,(H,38,39)(H,40,41)
• InChIKey: VMUKODWWYLLVBK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 163.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.06
LogP ≤ 5	3.95
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]-4-fluoro-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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 174242397) is 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-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]-4-fluoro-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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(c(Cl)c1OCCCOc1c(O)cc3c(c1F)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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is VMUKODWWYLLVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O10/c1-15(29(38)39)7-23(36)33-12-18-10-22(42-3)28(25(31)19(18)13-33)44-6-4-5-43-27-21(35)9-17-11-34(14-20(17)26(27)32)24(37)8-16(2)30(40)41/h9-10,15-16,35H,4-8,11-14H2,1-3H3,(H,38,39)(H,40,41).

What are the key properties of 4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 637.06 g/mol, XLogP of 3.95, 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]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 174242397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).