1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one

C28H44I2O12 — CID 101344499

IUPAC1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOCCOCCOCCOc1cc(I)c(OCCOCCOCCOCCOCC(C)=O)cc1I
InChIInChI=1S/C28H44I2O12/c1-23(31)21-39-13-11-35-5-3-33-7-9-37-15-17-41-27-19-26(30)28(20-25(27)29)42-18-16-38-10-8-34-4-6-36-12-14-40-22-24(2)32/h19-20H,3-18,21-22H2,1-2H3
InChIKeyHCBSMUHFLWPPLD-UHFFFAOYSA-N
MW826.46 g/mol
LogP2.96
Rot. Bonds30

About 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one

1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one (PubChem CID 101344499) has the molecular formula C28H44I2O12 and a molecular weight of 826.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
PubChem CID101344499
Molecular FormulaC28H44I2O12
Molecular Weight826.46 g/mol
Exact Mass826.09
IUPAC Name1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOCCOCCOCCOc1cc(I)c(OCCOCCOCCOCCOCC(C)=O)cc1I
InChIInChI=1S/C28H44I2O12/c1-23(31)21-39-13-11-35-5-3-33-7-9-37-15-17-41-27-19-26(30)28(20-25(27)29)42-18-16-38-10-8-34-4-6-36-12-14-40-22-24(2)32/h19-20H,3-18,21-22H2,1-2H3
InChIKeyHCBSMUHFLWPPLD-UHFFFAOYSA-N
XLogP2.96
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,4-diiodo-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 67250875
3-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5-diiodophenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 102211812
1-[2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 158591321
1,4-bis[2-[2-[2-[2-(2,2-diethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2,5-diiodobenzene
CID 101344501
1,4-bis(3-bromopropoxy)-2,5-diiodobenzene
CID 66664651
4-iodo-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-nitroaniline
CID 22448889
1-[2-[2-[2-[2-(iodoamino)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 134579487
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
ethane;1-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]propan-2-one;molecular hydrogen
CID 142365442
N-(2,5-diheptoxy-4-iodophenyl)acetamide
CID 139913826
ethane;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 155740359
1-[2-(3,3-dimethylbutoxy)ethoxy]propan-2-one
CID 157295783

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one?
The IUPAC name of 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one (CID 101344499) is 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one.
What is the SMILES notation for 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one?
The canonical SMILES for 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one is CC(=O)COCCOCCOCCOCCOc1cc(I)c(OCCOCCOCCOCCOCC(C)=O)cc1I.
What is the InChIKey of 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one?
The InChIKey is HCBSMUHFLWPPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44I2O12/c1-23(31)21-39-13-11-35-5-3-33-7-9-37-15-17-41-27-19-26(30)28(20-25(27)29)42-18-16-38-10-8-34-4-6-36-12-14-40-22-24(2)32/h19-20H,3-18,21-22H2,1-2H3.
What are the key properties of 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one?
1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one has a molecular weight of 826.46 g/mol, XLogP of 2.96, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2,5-diiodo-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one is sourced from PubChem (CID 101344499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).