2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one

C18H16N4O3 — CID 10783077

IUPAC2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one
SMILESCCOc1ccc2oc3cc(-c4nnn(CC)n4)ccc3c(=O)c2c1
InChIInChI=1S/C18H16N4O3/c1-3-22-20-18(19-21-22)11-5-7-13-16(9-11)25-15-8-6-12(24-4-2)10-14(15)17(13)23/h5-10H,3-4H2,1-2H3
InChIKeyGXJUGCYVPIZMHP-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.02
Rot. Bonds4

About 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one

2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one (PubChem CID 10783077) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one
PubChem CID10783077
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one
SMILESCCOc1ccc2oc3cc(-c4nnn(CC)n4)ccc3c(=O)c2c1
InChIInChI=1S/C18H16N4O3/c1-3-22-20-18(19-21-22)11-5-7-13-16(9-11)25-15-8-6-12(24-4-2)10-14(15)17(13)23/h5-10H,3-4H2,1-2H3
InChIKeyGXJUGCYVPIZMHP-UHFFFAOYSA-N
XLogP3.02
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one (CID 10783077) is 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one is CCOc1ccc2oc3cc(-c4nnn(CC)n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one?
The InChIKey is GXJUGCYVPIZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-3-22-20-18(19-21-22)11-5-7-13-16(9-11)25-15-8-6-12(24-4-2)10-14(15)17(13)23/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one?
2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one has a molecular weight of 336.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 10783077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).