(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate

C17H21I3O4 — CID 159661792

IUPAC(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
SMILESCCCOC(=O)CCCCCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H21I3O4/c1-2-8-23-15(21)7-5-3-4-6-9-24-17(22)13-10-12(18)11-14(19)16(13)20/h10-11H,2-9H2,1H3
InChIKeyBAUNLJMSVRQADI-UHFFFAOYSA-N
MW670.06 g/mol
LogP5.56
Rot. Bonds10

About (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate

(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate (PubChem CID 159661792) has the molecular formula C17H21I3O4 and a molecular weight of 670.06 g/mol. Its IUPAC name is (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
PubChem CID159661792
Molecular FormulaC17H21I3O4
Molecular Weight670.06 g/mol
Exact Mass669.86
IUPAC Name(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
SMILESCCCOC(=O)CCCCCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H21I3O4/c1-2-8-23-15(21)7-5-3-4-6-9-24-17(22)13-10-12(18)11-14(19)16(13)20/h10-11H,2-9H2,1H3
InChIKeyBAUNLJMSVRQADI-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 55.56
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

(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
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
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
CID 87348083
CID 87348083
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290
10-O-octyl 1-O-pentyl decanedioate
CID 91729267

Frequently Asked Questions

What is the IUPAC name of (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate?
The IUPAC name of (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate (CID 159661792) is (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate.
What is the SMILES notation for (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate?
The canonical SMILES for (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate is CCCOC(=O)CCCCCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate?
The InChIKey is BAUNLJMSVRQADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21I3O4/c1-2-8-23-15(21)7-5-3-4-6-9-24-17(22)13-10-12(18)11-14(19)16(13)20/h10-11H,2-9H2,1H3.
What are the key properties of (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate?
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate has a molecular weight of 670.06 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate is sourced from PubChem (CID 159661792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).