5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one

C18H20N4O3 — CID 21392603

IUPAC5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one
SMILESC=CCc1ccc(OCCC(C)C)c2c(=O)cc(-c3nn[nH]n3)oc12
InChIInChI=1S/C18H20N4O3/c1-4-5-12-6-7-14(24-9-8-11(2)3)16-13(23)10-15(25-17(12)16)18-19-21-22-20-18/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21,22)
InChIKeyAKXJHHDEHSKXJN-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.13
Rot. Bonds7

About 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one

5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one (PubChem CID 21392603) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one.

Molecular Properties

Compound Name5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one
PubChem CID21392603
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one
SMILESC=CCc1ccc(OCCC(C)C)c2c(=O)cc(-c3nn[nH]n3)oc12
InChIInChI=1S/C18H20N4O3/c1-4-5-12-6-7-14(24-9-8-11(2)3)16-13(23)10-15(25-17(12)16)18-19-21-22-20-18/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21,22)
InChIKeyAKXJHHDEHSKXJN-UHFFFAOYSA-N
XLogP3.13
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one?
The IUPAC name of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one (CID 21392603) is 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one.
What is the SMILES notation for 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one?
The canonical SMILES for 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one is C=CCc1ccc(OCCC(C)C)c2c(=O)cc(-c3nn[nH]n3)oc12.
What is the InChIKey of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one?
The InChIKey is AKXJHHDEHSKXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-5-12-6-7-14(24-9-8-11(2)3)16-13(23)10-15(25-17(12)16)18-19-21-22-20-18/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21,22).
What are the key properties of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one?
5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one has a molecular weight of 340.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one is sourced from PubChem (CID 21392603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).