[5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate

C30H27IN2O8 — CID 167045239

IUPAC[5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESCC(C)(CCCOC(C)(I)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C30H27IN2O8/c1-29(2,41-28(39)20-7-11-22(12-8-20)33-25(36)15-16-26(33)37)17-4-18-40-30(3,31)27(38)19-5-9-21(10-6-19)32-23(34)13-14-24(32)35/h5-16H,4,17-18H2,1-3H3
InChIKeyRAHYSPUWIMHJPP-UHFFFAOYSA-N
MW670.46 g/mol
LogP4.31
Rot. Bonds11

About [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate

[5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 167045239) has the molecular formula C30H27IN2O8 and a molecular weight of 670.46 g/mol. Its IUPAC name is [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID167045239
Molecular FormulaC30H27IN2O8
Molecular Weight670.46 g/mol
Exact Mass670.08
IUPAC Name[5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESCC(C)(CCCOC(C)(I)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C30H27IN2O8/c1-29(2,41-28(39)20-7-11-22(12-8-20)33-25(36)15-16-26(33)37)17-4-18-40-30(3,31)27(38)19-5-9-21(10-6-19)32-23(34)13-14-24(32)35/h5-16H,4,17-18H2,1-3H3
InChIKeyRAHYSPUWIMHJPP-UHFFFAOYSA-N
XLogP4.31
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate (CID 167045239) is [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate is CC(C)(CCCOC(C)(I)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is RAHYSPUWIMHJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27IN2O8/c1-29(2,41-28(39)20-7-11-22(12-8-20)33-25(36)15-16-26(33)37)17-4-18-40-30(3,31)27(38)19-5-9-21(10-6-19)32-23(34)13-14-24(32)35/h5-16H,4,17-18H2,1-3H3.
What are the key properties of [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
[5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 670.46 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]-2-iodo-1-oxopropan-2-yl]oxy-2-methylpentan-2-yl] 4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 167045239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).