6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate

C41H33N3O8 — CID 20657090

IUPAC6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCCCCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1
InChIInChI=1S/C41H33N3O8/c1-24-18-28(41(51)52-17-9-4-3-8-16-43-35(45)23-32(38(43)48)25-10-6-5-7-11-25)20-29(19-24)44-39(49)31-15-13-27(22-34(31)40(44)50)26-12-14-30-33(21-26)37(47)42(2)36(30)46/h5-7,10-15,18-23H,3-4,8-9,16-17H2,1-2H3
InChIKeyZBRWOXVYHHQBJT-UHFFFAOYSA-N
MW695.73 g/mol
LogP5.86
Rot. Bonds11

About 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate

6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 20657090) has the molecular formula C41H33N3O8 and a molecular weight of 695.73 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID20657090
Molecular FormulaC41H33N3O8
Molecular Weight695.73 g/mol
Exact Mass695.23
IUPAC Name6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCCCCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1
InChIInChI=1S/C41H33N3O8/c1-24-18-28(41(51)52-17-9-4-3-8-16-43-35(45)23-32(38(43)48)25-10-6-5-7-11-25)20-29(19-24)44-39(49)31-15-13-27(22-34(31)40(44)50)26-12-14-30-33(21-26)37(47)42(2)36(30)46/h5-7,10-15,18-23H,3-4,8-9,16-17H2,1-2H3
InChIKeyZBRWOXVYHHQBJT-UHFFFAOYSA-N
XLogP5.86
TPSA138.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.73
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate (CID 20657090) is 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate is Cc1cc(C(=O)OCCCCCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1.
What is the InChIKey of 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is ZBRWOXVYHHQBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3O8/c1-24-18-28(41(51)52-17-9-4-3-8-16-43-35(45)23-32(38(43)48)25-10-6-5-7-11-25)20-29(19-24)44-39(49)31-15-13-27(22-34(31)40(44)50)26-12-14-30-33(21-26)37(47)42(2)36(30)46/h5-7,10-15,18-23H,3-4,8-9,16-17H2,1-2H3.
What are the key properties of 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 695.73 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-phenylpyrrol-1-yl)hexyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 20657090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).