ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate

C31H37ClN2O9 — CID 167241322

About ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate

ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate (PubChem CID 167241322) has the molecular formula C31H37ClN2O9 and a molecular weight of 617.10 g/mol. Its IUPAC name is ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
• PubChem CID: 167241322
• Molecular Formula: C31H37ClN2O9
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.22
• IUPAC Name: ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N1Cc2cc(OC)c(OCCCOc3c(OC)cc4c(c3Cl)CN(C(=O)CCC=O)C4)cc2C1
• InChI: InChI=1S/C31H37ClN2O9/c1-4-41-29(38)9-8-28(37)33-16-20-13-24(39-2)25(14-21(20)17-33)42-11-6-12-43-31-26(40-3)15-22-18-34(19-23(22)30(31)32)27(36)7-5-10-35/h10,13-15H,4-9,11-12,16-19H2,1-3H3
• InChIKey: ZATLXDZWKFXMEQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 120.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate (CID 167241322) is ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1Cc2cc(OC)c(OCCCOc3c(OC)cc4c(c3Cl)CN(C(=O)CCC=O)C4)cc2C1.

What is the InChIKey of ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

The InChIKey is ZATLXDZWKFXMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O9/c1-4-41-29(38)9-8-28(37)33-16-20-13-24(39-2)25(14-21(20)17-33)42-11-6-12-43-31-26(40-3)15-22-18-34(19-23(22)30(31)32)27(36)7-5-10-35/h10,13-15H,4-9,11-12,16-19H2,1-3H3.

What are the key properties of ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate has a molecular weight of 617.10 g/mol, XLogP of 4.21, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167241322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).