1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone

C17H22INO — CID 116586076

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H22INO/c18-14-8-5-12(6-9-14)11-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h5-6,8-9,13,15-16,19H,1-4,7,10-11H2
InChIKeyGCOKPMFNPYQNGW-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.71
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone (PubChem CID 116586076) has the molecular formula C17H22INO and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
PubChem CID116586076
Molecular FormulaC17H22INO
Molecular Weight383.27 g/mol
Exact Mass383.07
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H22INO/c18-14-8-5-12(6-9-14)11-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h5-6,8-9,13,15-16,19H,1-4,7,10-11H2
InChIKeyGCOKPMFNPYQNGW-UHFFFAOYSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone (CID 116586076) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone is O=C(Cc1ccc(I)cc1)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone?
The InChIKey is GCOKPMFNPYQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO/c18-14-8-5-12(6-9-14)11-17(20)16-10-7-13-3-1-2-4-15(13)19-16/h5-6,8-9,13,15-16,19H,1-4,7,10-11H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone has a molecular weight of 383.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone is sourced from PubChem (CID 116586076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).