2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one

C18H16N4O3 — CID 23276534

IUPAC2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCCCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C18H16N4O3/c1-2-3-8-24-12-5-7-15-14(10-12)17(23)13-6-4-11(9-16(13)25-15)18-19-21-22-20-18/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21,22)
InChIKeyBUWBTHKFMXZZJE-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.31
Rot. Bonds5

About 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one

2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 23276534) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID23276534
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCCCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C18H16N4O3/c1-2-3-8-24-12-5-7-15-14(10-12)17(23)13-6-4-11(9-16(13)25-15)18-19-21-22-20-18/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21,22)
InChIKeyBUWBTHKFMXZZJE-UHFFFAOYSA-N
XLogP3.31
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 23276534) is 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one is CCCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is BUWBTHKFMXZZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-3-8-24-12-5-7-15-14(10-12)17(23)13-6-4-11(9-16(13)25-15)18-19-21-22-20-18/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21,22).
What are the key properties of 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 336.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 23276534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).