7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane

C17H22INO3 — CID 160633927

IUPAC7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
SMILESCC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12.CC(C)I
InChIInChI=1S/C14H15NO3.C3H7I/c1-9(16)6-10-7-14(17)18-13-8-11(15(2)3)4-5-12(10)13;1-3(2)4/h4-5,7-8H,6H2,1-3H3;3H,1-2H3
InChIKeyRIGZXSGWRGNEEH-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.82
Rot. Bonds3

About 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane

7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane (PubChem CID 160633927) has the molecular formula C17H22INO3 and a molecular weight of 415.27 g/mol. Its IUPAC name is 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane.

Molecular Properties

Compound Name7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
PubChem CID160633927
Molecular FormulaC17H22INO3
Molecular Weight415.27 g/mol
Exact Mass415.06
IUPAC Name7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
SMILESCC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12.CC(C)I
InChIInChI=1S/C14H15NO3.C3H7I/c1-9(16)6-10-7-14(17)18-13-8-11(15(2)3)4-5-12(10)13;1-3(2)4/h4-5,7-8H,6H2,1-3H3;3H,1-2H3
InChIKeyRIGZXSGWRGNEEH-UHFFFAOYSA-N
XLogP3.82
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
7-(dimethylamino)-4-(2-methylpropyl)chromen-2-one
CID 88684463
prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
CID 87406865
potassium 2-[7-(dimethylamino)-2-oxochromen-4-yl]ethylazanide
CID 155716771
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
(2R)-2-[[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
CID 89378065
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
7-(dimethylamino)-4-pyridin-4-ylchromen-2-one
CID 166063810

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane?
The IUPAC name of 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane (CID 160633927) is 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane.
What is the SMILES notation for 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane?
The canonical SMILES for 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane is CC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12.CC(C)I.
What is the InChIKey of 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane?
The InChIKey is RIGZXSGWRGNEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3.C3H7I/c1-9(16)6-10-7-14(17)18-13-8-11(15(2)3)4-5-12(10)13;1-3(2)4/h4-5,7-8H,6H2,1-3H3;3H,1-2H3.
What are the key properties of 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane?
7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane has a molecular weight of 415.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane is sourced from PubChem (CID 160633927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).