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

C17H14N4O3 — CID 19865553

IUPAC2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCC(C)Oc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C17H14N4O3/c1-9(2)23-11-4-6-14-13(8-11)16(22)12-5-3-10(7-15(12)24-14)17-18-20-21-19-17/h3-9H,1-2H3,(H,18,19,20,21)
InChIKeyLEJJPOOKJQJEAK-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.91
Rot. Bonds3

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

2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one (PubChem CID 19865553) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one
PubChem CID19865553
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one
SMILESCC(C)Oc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1
InChIInChI=1S/C17H14N4O3/c1-9(2)23-11-4-6-14-13(8-11)16(22)12-5-3-10(7-15(12)24-14)17-18-20-21-19-17/h3-9H,1-2H3,(H,18,19,20,21)
InChIKeyLEJJPOOKJQJEAK-UHFFFAOYSA-N
XLogP2.91
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1h-Tetrazol-5-Yl)phenyl]-4h-Chromen-4-One
CID 46742374
1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
1-[2-[2-[5-(4-Methylphenyl)tetrazol-2-yl]ethoxy]phenyl]ethanone
CID 2550878
1-[2-hydroxy-3-methyl-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781054
1-[3-ethyl-2-hydroxy-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781055
5-[4-(4-Acetyl-3-hydroxy-2-propylbenzyloxy)phenyl]tetrazole
CID 13781057
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethoxymethyl]phenyl]ethanone
CID 13781067
4H-1-Benzopyran-4-one, 7-methyl-2-(1H-tetrazol-5-yl)-
CID 214623
6-(2-Ethyl-2H-tetrazol-5-yl)-2-hydroxy-xanthen-9-one
CID 10852292
1-[3-butyl-2-hydroxy-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781064
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]phenyl]ethanone
CID 13781069
2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzaldehyde
CID 13781077

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one (CID 19865553) is 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one is CC(C)Oc1ccc2oc3cc(-c4nn[nH]n4)ccc3c(=O)c2c1.
What is the InChIKey of 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
The InChIKey is LEJJPOOKJQJEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-9(2)23-11-4-6-14-13(8-11)16(22)12-5-3-10(7-15(12)24-14)17-18-20-21-19-17/h3-9H,1-2H3,(H,18,19,20,21).
What are the key properties of 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one?
2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one has a molecular weight of 322.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-6-(2H-tetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 19865553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).