5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid

C18H16INO4 — CID 42578699

IUPAC5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid
SMILESC[C@@]1(c2ccccc2)C[C@H](Nc2ccc(I)cc2C(=O)O)C(=O)O1
InChIInChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22)/t15-,18-/m0/s1
InChIKeyBUPYJCMKAHHTOT-YJBOKZPZSA-N
MW437.23 g/mol
LogP3.63
Rot. Bonds4

About 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid

5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid (PubChem CID 42578699) has the molecular formula C18H16INO4 and a molecular weight of 437.23 g/mol. Its IUPAC name is 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid
PubChem CID42578699
Molecular FormulaC18H16INO4
Molecular Weight437.23 g/mol
Exact Mass437.01
IUPAC Name5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid
SMILESC[C@@]1(c2ccccc2)C[C@H](Nc2ccc(I)cc2C(=O)O)C(=O)O1
InChIInChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22)/t15-,18-/m0/s1
InChIKeyBUPYJCMKAHHTOT-YJBOKZPZSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 53.63
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,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid?
The IUPAC name of 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid (CID 42578699) is 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid is C[C@@]1(c2ccccc2)C[C@H](Nc2ccc(I)cc2C(=O)O)C(=O)O1.
What is the InChIKey of 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid?
The InChIKey is BUPYJCMKAHHTOT-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22)/t15-,18-/m0/s1.
What are the key properties of 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid?
5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid has a molecular weight of 437.23 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid is sourced from PubChem (CID 42578699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).