2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate

C20H18N4O5 — CID 19865583

IUPAC2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate
SMILESCCCC(=O)OCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C20H18N4O5/c1-2-3-18(25)28-9-8-27-13-5-7-16-15(11-13)19(26)14-6-4-12(10-17(14)29-16)20-21-23-24-22-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22,23,24)
InChIKeyDKDPSTQRGGVJIF-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.85
Rot. Bonds7

About 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate

2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate (PubChem CID 19865583) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate.

Molecular Properties

Compound Name2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate
PubChem CID19865583
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate
SMILESCCCC(=O)OCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C20H18N4O5/c1-2-3-18(25)28-9-8-27-13-5-7-16-15(11-13)19(26)14-6-4-12(10-17(14)29-16)20-21-23-24-22-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22,23,24)
InChIKeyDKDPSTQRGGVJIF-UHFFFAOYSA-N
XLogP2.85
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate?
The IUPAC name of 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate (CID 19865583) is 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate.
What is the SMILES notation for 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate?
The canonical SMILES for 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate is CCCC(=O)OCCOc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate?
The InChIKey is DKDPSTQRGGVJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-2-3-18(25)28-9-8-27-13-5-7-16-15(11-13)19(26)14-6-4-12(10-17(14)29-16)20-21-23-24-22-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22,23,24).
What are the key properties of 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate?
2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate has a molecular weight of 394.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-oxo-6-(2H-tetrazol-5-yl)xanthen-2-yl]oxyethyl butanoate is sourced from PubChem (CID 19865583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).