2-[[3-(Butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
Basic information
- CAS
1233-53-0- Standard SMILES
CCCC(=O)Nc1c(I)cc(I)c(C=C(CC)C(=O)O)c1I- InChIKey
CWRBDUIQDIHWJZ-UHFFFAOYSA-N- Molecular formula
- C15H16I3NO3
- Average molar mass
- 639.01 g/mol
- Monoisotopic mass
- 638.8264
Overview
See also: Bunamiodyl (annotation moved to).
Names & identifiers
- Preferred name
- 2-[[3-(Butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
- IUPAC
- 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
- English name
- Bunamiodyl
- Molecular formula
- C15H16I3NO3
- Molecular weight
- 639.01
Names & synonyms
2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acidUNII-IX9VVF69JRBUNAMIODYL [MI]BUNAMIODYL [INN]BUNAMIODYL [WHO-DD]SCHEMBL11300036DTXSID208626073-BUTYRAMIDO-.ALPHA.-ETHYL-2,4,6-TRIIODOCINNAMATE3-BUTYRAMIDO-.ALPHA.-ETHYL-2,4,6-TRIIODOCINNAMIC ACID.ALPHA.-(2,4,6-TRIIODO-3-BUTYRYLAMINOBENZYLIDENE)BUTYRIC ACID2-[(3-BUTANAMIDO-2,4,6-TRIIODOPHENYL)METHYLIDENE]BUTANOIC ACID.ALPHA.-ETHYL-.BETA.-(2,4,6-TRIIODO-3-BUTYRAMIDOPHENYL)ACRYLIC ACID
Show more names
buniodylBunamiodylBunamiodiloBunamiodylumBunamijodylumBunamiodyl [inn:ban]Bunamiodilo [inn-spanish]3-(3-Butylamido-2,4,6-triiodphenyl)-2-ethylacrylsaeure2-(3-Butyramido-3,4,6-triiodophenylmethylene)butyric acid2-[[2,4,6-Triiodo-3-[(1-oxobutyl)amino]phenyl]methylene]butanoic acid
Database identifiers
- CAS
1233-53-0- PubChem CID
- 15985
- DTXSID
DTXSID20862607- UNII
- IX9VVF69JR
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Melting point
- 105 · 105-120 °C
- Boiling point
- 623 · 623.0±55.0 °C(Predicted)
- Density
- 2.202 · 2.202±0.06 g/cm3(Predicted)
- pka
- 4.39 · 4.39±0.23(Predicted)
- FDA UNII
- 9 VVF69JR · IX9VVF69JR
Chemistry & industry
Additional notes
DefinitionChEBI: Bunamiodyl is a member of cinnamic acids.
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