(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate

C14H15I3O4 — CID 159661786

IUPAC(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
SMILESCCCOC(=O)CCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H15I3O4/c1-2-5-20-12(18)4-3-6-21-14(19)10-7-9(15)8-11(16)13(10)17/h7-8H,2-6H2,1H3
InChIKeyYOJVGKVLPFNBNN-UHFFFAOYSA-N
MW627.98 g/mol
LogP4.39
Rot. Bonds7

About (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate

(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate (PubChem CID 159661786) has the molecular formula C14H15I3O4 and a molecular weight of 627.98 g/mol. Its IUPAC name is (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
PubChem CID159661786
Molecular FormulaC14H15I3O4
Molecular Weight627.98 g/mol
Exact Mass627.81
IUPAC Name(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
SMILESCCCOC(=O)CCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H15I3O4/c1-2-5-20-12(18)4-3-6-21-14(19)10-7-9(15)8-11(16)13(10)17/h7-8H,2-6H2,1H3
InChIKeyYOJVGKVLPFNBNN-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.98
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
CID 170394499
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
CID 146430799
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
2,3,5-triiodobenzohydrazide
CID 15515243

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate?
The IUPAC name of (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate (CID 159661786) is (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate.
What is the SMILES notation for (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate?
The canonical SMILES for (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate is CCCOC(=O)CCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate?
The InChIKey is YOJVGKVLPFNBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I3O4/c1-2-5-20-12(18)4-3-6-21-14(19)10-7-9(15)8-11(16)13(10)17/h7-8H,2-6H2,1H3.
What are the key properties of (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate?
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate has a molecular weight of 627.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate is sourced from PubChem (CID 159661786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).