4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C36H39NO10S — CID 177094432

About 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 177094432) has the molecular formula C36H39NO10S and a molecular weight of 677.77 g/mol. Its IUPAC name is 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 177094432
• Molecular Formula: C36H39NO10S
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.23
• IUPAC Name: 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2c(cc1OCCCOc1cc3cc(C(=O)CCC(=O)O)sc3cc1OC)CN(C(=O)CCC(=O)OCC1=CCCC=C1)C2
• InChI: InChI=1S/C36H39NO10S/c1-43-28-16-25-20-37(34(39)10-12-36(42)47-22-23-7-4-3-5-8-23)21-26(25)17-31(28)46-14-6-13-45-30-15-24-18-33(27(38)9-11-35(40)41)48-32(24)19-29(30)44-2/h4,7-8,15-19H,3,5-6,9-14,20-22H2,1-2H3,(H,40,41)
• InChIKey: ZFCJPKQSPZKGAK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 137.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 177094432) is 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2c(cc1OCCCOc1cc3cc(C(=O)CCC(=O)O)sc3cc1OC)CN(C(=O)CCC(=O)OCC1=CCCC=C1)C2.

What is the InChIKey of 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is ZFCJPKQSPZKGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO10S/c1-43-28-16-25-20-37(34(39)10-12-36(42)47-22-23-7-4-3-5-8-23)21-26(25)17-31(28)46-14-6-13-45-30-15-24-18-33(27(38)9-11-35(40)41)48-32(24)19-29(30)44-2/h4,7-8,15-19H,3,5-6,9-14,20-22H2,1-2H3,(H,40,41).

What are the key properties of 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 677.77 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177094432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).