5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid

C17H22INO4 — CID 66761887

IUPAC5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid
SMILESCC1(C)Cc2nc(C3CCOCC3)c(C(=O)O)c(I)c2C(O)C1
InChIInChI=1S/C17H22INO4/c1-17(2)7-10-12(11(20)8-17)14(18)13(16(21)22)15(19-10)9-3-5-23-6-4-9/h9,11,20H,3-8H2,1-2H3,(H,21,22)
InChIKeyIYJXDWKBUQDILM-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.28
Rot. Bonds2

About 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid

5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid (PubChem CID 66761887) has the molecular formula C17H22INO4 and a molecular weight of 431.27 g/mol. Its IUPAC name is 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid
PubChem CID66761887
Molecular FormulaC17H22INO4
Molecular Weight431.27 g/mol
Exact Mass431.06
IUPAC Name5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid
SMILESCC1(C)Cc2nc(C3CCOCC3)c(C(=O)O)c(I)c2C(O)C1
InChIInChI=1S/C17H22INO4/c1-17(2)7-10-12(11(20)8-17)14(18)13(16(21)22)15(19-10)9-3-5-23-6-4-9/h9,11,20H,3-8H2,1-2H3,(H,21,22)
InChIKeyIYJXDWKBUQDILM-UHFFFAOYSA-N
XLogP3.28
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.28
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-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid (CID 66761887) is 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid is CC1(C)Cc2nc(C3CCOCC3)c(C(=O)O)c(I)c2C(O)C1.
What is the InChIKey of 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid?
The InChIKey is IYJXDWKBUQDILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO4/c1-17(2)7-10-12(11(20)8-17)14(18)13(16(21)22)15(19-10)9-3-5-23-6-4-9/h9,11,20H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid?
5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid has a molecular weight of 431.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid is sourced from PubChem (CID 66761887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).