5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid

C23H18INO4 — CID 26314412

IUPAC5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid
SMILESO=C(O)c1cc(I)ccc1N[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H18INO4/c24-16-11-12-18(17(13-16)22(26)27)25-20-19(14-7-3-1-4-8-14)21(29-23(20)28)15-9-5-2-6-10-15/h1-13,19-21,25H,(H,26,27)/t19-,20+,21-/m1/s1
InChIKeyFJHCODMFLLSCDN-QHAWAJNXSA-N
MW499.30 g/mol
LogP4.85
Rot. Bonds5

About 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid

5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid (PubChem CID 26314412) has the molecular formula C23H18INO4 and a molecular weight of 499.30 g/mol. Its IUPAC name is 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid
PubChem CID26314412
Molecular FormulaC23H18INO4
Molecular Weight499.30 g/mol
Exact Mass499.03
IUPAC Name5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid
SMILESO=C(O)c1cc(I)ccc1N[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H18INO4/c24-16-11-12-18(17(13-16)22(26)27)25-20-19(14-7-3-1-4-8-14)21(29-23(20)28)15-9-5-2-6-10-15/h1-13,19-21,25H,(H,26,27)/t19-,20+,21-/m1/s1
InChIKeyFJHCODMFLLSCDN-QHAWAJNXSA-N
XLogP4.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid?
The IUPAC name of 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid (CID 26314412) is 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid is O=C(O)c1cc(I)ccc1N[C@@H]1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid?
The InChIKey is FJHCODMFLLSCDN-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H18INO4/c24-16-11-12-18(17(13-16)22(26)27)25-20-19(14-7-3-1-4-8-14)21(29-23(20)28)15-9-5-2-6-10-15/h1-13,19-21,25H,(H,26,27)/t19-,20+,21-/m1/s1.
What are the key properties of 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid?
5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid has a molecular weight of 499.30 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[[(3S,4R,5S)-2-oxo-4,5-diphenyloxolan-3-yl]amino]benzoic acid is sourced from PubChem (CID 26314412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).