7-but-3-yn-2-yloxy-4-methylchromen-2-one

C14H12O3 — CID 100933119

IUPAC7-but-3-yn-2-yloxy-4-methylchromen-2-one
SMILESC#CC(C)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C14H12O3/c1-4-10(3)16-11-5-6-12-9(2)7-14(15)17-13(12)8-11/h1,5-8,10H,2-3H3
InChIKeyHBQUPGWDQNPBTB-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.50
Rot. Bonds2

About 7-but-3-yn-2-yloxy-4-methylchromen-2-one

7-but-3-yn-2-yloxy-4-methylchromen-2-one (PubChem CID 100933119) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 7-but-3-yn-2-yloxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-but-3-yn-2-yloxy-4-methylchromen-2-one
PubChem CID100933119
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name7-but-3-yn-2-yloxy-4-methylchromen-2-one
SMILESC#CC(C)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C14H12O3/c1-4-10(3)16-11-5-6-12-9(2)7-14(15)17-13(12)8-11/h1,5-8,10H,2-3H3
InChIKeyHBQUPGWDQNPBTB-UHFFFAOYSA-N
XLogP2.50
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
CID 7967887
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769

Frequently Asked Questions

What is the IUPAC name of 7-but-3-yn-2-yloxy-4-methylchromen-2-one?
The IUPAC name of 7-but-3-yn-2-yloxy-4-methylchromen-2-one (CID 100933119) is 7-but-3-yn-2-yloxy-4-methylchromen-2-one.
What is the SMILES notation for 7-but-3-yn-2-yloxy-4-methylchromen-2-one?
The canonical SMILES for 7-but-3-yn-2-yloxy-4-methylchromen-2-one is C#CC(C)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-but-3-yn-2-yloxy-4-methylchromen-2-one?
The InChIKey is HBQUPGWDQNPBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-4-10(3)16-11-5-6-12-9(2)7-14(15)17-13(12)8-11/h1,5-8,10H,2-3H3.
What are the key properties of 7-but-3-yn-2-yloxy-4-methylchromen-2-one?
7-but-3-yn-2-yloxy-4-methylchromen-2-one has a molecular weight of 228.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-yn-2-yloxy-4-methylchromen-2-one is sourced from PubChem (CID 100933119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).