7-[4-(diethylamino)but-2-ynoxy]chromen-2-one

C17H19NO3 — CID 11380602

IUPAC7-[4-(diethylamino)but-2-ynoxy]chromen-2-one
SMILESCCN(CC)CC#CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H19NO3/c1-3-18(4-2)11-5-6-12-20-15-9-7-14-8-10-17(19)21-16(14)13-15/h7-10,13H,3-4,11-12H2,1-2H3
InChIKeyTYXTUBAIUTUAPR-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.52
Rot. Bonds5

About 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one

7-[4-(diethylamino)but-2-ynoxy]chromen-2-one (PubChem CID 11380602) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one.

Molecular Properties

Compound Name7-[4-(diethylamino)but-2-ynoxy]chromen-2-one
PubChem CID11380602
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name7-[4-(diethylamino)but-2-ynoxy]chromen-2-one
SMILESCCN(CC)CC#CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H19NO3/c1-3-18(4-2)11-5-6-12-20-15-9-7-14-8-10-17(19)21-16(14)13-15/h7-10,13H,3-4,11-12H2,1-2H3
InChIKeyTYXTUBAIUTUAPR-UHFFFAOYSA-N
XLogP2.52
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
7-[(E)-4-bromobut-2-enoxy]chromen-2-one
CID 58205921
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
CID 59211340

Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one?
The IUPAC name of 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one (CID 11380602) is 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one.
What is the SMILES notation for 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one?
The canonical SMILES for 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one is CCN(CC)CC#CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one?
The InChIKey is TYXTUBAIUTUAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-18(4-2)11-5-6-12-20-15-9-7-14-8-10-17(19)21-16(14)13-15/h7-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one?
7-[4-(diethylamino)but-2-ynoxy]chromen-2-one has a molecular weight of 285.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)but-2-ynoxy]chromen-2-one is sourced from PubChem (CID 11380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).