7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one

C17H18O3 — CID 11300207

IUPAC7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one
SMILESC#CC(C)(C)Oc1ccc2c(=O)cc(CCC)oc2c1
InChIInChI=1S/C17H18O3/c1-5-7-12-10-15(18)14-9-8-13(11-16(14)19-12)20-17(3,4)6-2/h2,8-11H,5,7H2,1,3-4H3
InChIKeyNIMUWZIUOFNWQA-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.54
Rot. Bonds4

About 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one

7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one (PubChem CID 11300207) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one.

Molecular Properties

Compound Name7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one
PubChem CID11300207
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one
SMILESC#CC(C)(C)Oc1ccc2c(=O)cc(CCC)oc2c1
InChIInChI=1S/C17H18O3/c1-5-7-12-10-15(18)14-9-8-13(11-16(14)19-12)20-17(3,4)6-2/h2,8-11H,5,7H2,1,3-4H3
InChIKeyNIMUWZIUOFNWQA-UHFFFAOYSA-N
XLogP3.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2-propylchromen-7-yl) sulfamate
CID 11087274
2-(3-chloropropyl)-7-methoxychromen-4-one
CID 134910908
5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one
CID 11322860
2-ethyl-7-methoxychromen-4-one
CID 10013150
2-(aminomethyl)-7-ethoxychromen-4-one;hydrochloride
CID 82020833
2,6-dipropylchromen-4-one
CID 58402381
1-chloro-8-(2-methylbut-3-yn-2-yloxy)dibenzofuran
CID 50906222
O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate
CID 15171708
6-methoxy-3-propylisochromen-1-one
CID 11229706
1-methoxy-4-(2-methylbut-3-yn-2-yloxy)benzene
CID 11830222
2-(aminomethyl)-7-ethynylchromen-4-one
CID 126484727
7-hydroxy-2-[(4-methoxyphenyl)methyl]chromen-4-one
CID 10708015

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one?
The IUPAC name of 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one (CID 11300207) is 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one.
What is the SMILES notation for 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one?
The canonical SMILES for 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one is C#CC(C)(C)Oc1ccc2c(=O)cc(CCC)oc2c1.
What is the InChIKey of 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one?
The InChIKey is NIMUWZIUOFNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-5-7-12-10-15(18)14-9-8-13(11-16(14)19-12)20-17(3,4)6-2/h2,8-11H,5,7H2,1,3-4H3.
What are the key properties of 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one?
7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one has a molecular weight of 270.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one is sourced from PubChem (CID 11300207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).