prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate

C16H15NO4 — CID 87406865

IUPACprop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
SMILESC#CCOC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C16H15NO4/c1-4-7-20-15(18)8-11-9-16(19)21-14-10-12(17(2)3)5-6-13(11)14/h1,5-6,9-10H,7-8H2,2-3H3
InChIKeyWRKSSCFULKYAEH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.58
Rot. Bonds4

About prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate

prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate (PubChem CID 87406865) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
PubChem CID87406865
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameprop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
SMILESC#CCOC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C16H15NO4/c1-4-7-20-15(18)8-11-9-16(19)21-14-10-12(17(2)3)5-6-13(11)14/h1,5-6,9-10H,7-8H2,2-3H3
InChIKeyWRKSSCFULKYAEH-UHFFFAOYSA-N
XLogP1.58
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
CID 160633927
7-(dimethylamino)-4-(2-methylpropyl)chromen-2-one
CID 88684463
7-(dimethylamino)-4-(prop-2-ynylamino)chromen-2-one
CID 87407567
potassium 2-[7-(dimethylamino)-2-oxochromen-4-yl]ethylazanide
CID 155716771
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
(2R)-2-[[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
CID 89378065
(7-methyl-2-oxochromen-4-yl)methyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3651459
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate?
The IUPAC name of prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate (CID 87406865) is prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate.
What is the SMILES notation for prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate?
The canonical SMILES for prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate is C#CCOC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate?
The InChIKey is WRKSSCFULKYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-4-7-20-15(18)8-11-9-16(19)21-14-10-12(17(2)3)5-6-13(11)14/h1,5-6,9-10H,7-8H2,2-3H3.
What are the key properties of prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate?
prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate has a molecular weight of 285.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate is sourced from PubChem (CID 87406865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).