3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate

C19H20O6 — CID 71656639

IUPAC3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate
SMILESCOCOc1ccc2c(=O)c(C#CCOC(=O)C(C)(C)C)coc2c1
InChIInChI=1S/C19H20O6/c1-19(2,3)18(21)23-9-5-6-13-11-24-16-10-14(25-12-22-4)7-8-15(16)17(13)20/h7-8,10-11H,9,12H2,1-4H3
InChIKeyDLUYBQDWOBGVIT-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.72
Rot. Bonds4

About 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate

3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate (PubChem CID 71656639) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate
PubChem CID71656639
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate
SMILESCOCOc1ccc2c(=O)c(C#CCOC(=O)C(C)(C)C)coc2c1
InChIInChI=1S/C19H20O6/c1-19(2,3)18(21)23-9-5-6-13-11-24-16-10-14(25-12-22-4)7-8-15(16)17(13)20/h7-8,10-11H,9,12H2,1-4H3
InChIKeyDLUYBQDWOBGVIT-UHFFFAOYSA-N
XLogP2.72
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate (CID 71656639) is 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate is COCOc1ccc2c(=O)c(C#CCOC(=O)C(C)(C)C)coc2c1.
What is the InChIKey of 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is DLUYBQDWOBGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-19(2,3)18(21)23-9-5-6-13-11-24-16-10-14(25-12-22-4)7-8-15(16)17(13)20/h7-8,10-11H,9,12H2,1-4H3.
What are the key properties of 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate?
3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 344.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(methoxymethoxy)-4-oxochromen-3-yl]prop-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71656639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).