1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone

C17H22INO2 — CID 55339057

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
SMILESO=C(COc1ccc(I)cc1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22INO2/c18-14-7-9-15(10-8-14)21-12-17(20)19-11-3-5-13-4-1-2-6-16(13)19/h7-10,13,16H,1-6,11-12H2
InChIKeyUTHXKUKZKLELJY-UHFFFAOYSA-N
MW399.27 g/mol
LogP3.85
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone (PubChem CID 55339057) has the molecular formula C17H22INO2 and a molecular weight of 399.27 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
PubChem CID55339057
Molecular FormulaC17H22INO2
Molecular Weight399.27 g/mol
Exact Mass399.07
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
SMILESO=C(COc1ccc(I)cc1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22INO2/c18-14-7-9-15(10-8-14)21-12-17(20)19-11-3-5-13-4-1-2-6-16(13)19/h7-10,13,16H,1-6,11-12H2
InChIKeyUTHXKUKZKLELJY-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
CID 8566227
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9333015
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 51726338
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 16549718
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
N-[2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 9017964
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone (CID 55339057) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone is O=C(COc1ccc(I)cc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone?
The InChIKey is UTHXKUKZKLELJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO2/c18-14-7-9-15(10-8-14)21-12-17(20)19-11-3-5-13-4-1-2-6-16(13)19/h7-10,13,16H,1-6,11-12H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone has a molecular weight of 399.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone is sourced from PubChem (CID 55339057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).