5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid

C24H28INO6S — CID 155011607

IUPAC5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCCC1CCc2cc(I)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C24H28INO6S/c1-2-19-5-3-17-13-18(25)4-7-22(17)26(19)33(29,30)20-6-8-23(21(14-20)24(27)28)32-15-16-9-11-31-12-10-16/h4,6-8,13-14,16,19H,2-3,5,9-12,15H2,1H3,(H,27,28)
InChIKeyQFWCXAZGWPTGLI-UHFFFAOYSA-N
MW585.46 g/mol
LogP4.71
Rot. Bonds7

About 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid

5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 155011607) has the molecular formula C24H28INO6S and a molecular weight of 585.46 g/mol. Its IUPAC name is 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID155011607
Molecular FormulaC24H28INO6S
Molecular Weight585.46 g/mol
Exact Mass585.07
IUPAC Name5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCCC1CCc2cc(I)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C24H28INO6S/c1-2-19-5-3-17-13-18(25)4-7-22(17)26(19)33(29,30)20-6-8-23(21(14-20)24(27)28)32-15-16-9-11-31-12-10-16/h4,6-8,13-14,16,19H,2-3,5,9-12,15H2,1H3,(H,27,28)
InChIKeyQFWCXAZGWPTGLI-UHFFFAOYSA-N
XLogP4.71
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 155011607) is 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid is CCC1CCc2cc(I)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is QFWCXAZGWPTGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28INO6S/c1-2-19-5-3-17-13-18(25)4-7-22(17)26(19)33(29,30)20-6-8-23(21(14-20)24(27)28)32-15-16-9-11-31-12-10-16/h4,6-8,13-14,16,19H,2-3,5,9-12,15H2,1H3,(H,27,28).
What are the key properties of 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 585.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 155011607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).