1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione

C17H14N4O3 — CID 71814295

IUPAC1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1OCc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C17H14N4O3/c22-14(10-15(23)17-18-20-21-19-17)13-8-4-5-9-16(13)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20,21)
InChIKeyBKMIPBNVGZBNCX-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.23
Rot. Bonds7

About 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione

1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione (PubChem CID 71814295) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione
PubChem CID71814295
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1OCc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C17H14N4O3/c22-14(10-15(23)17-18-20-21-19-17)13-8-4-5-9-16(13)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20,21)
InChIKeyBKMIPBNVGZBNCX-UHFFFAOYSA-N
XLogP2.23
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione (CID 71814295) is 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ccccc1OCc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione?
The InChIKey is BKMIPBNVGZBNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-14(10-15(23)17-18-20-21-19-17)13-8-4-5-9-16(13)24-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19,20,21).
What are the key properties of 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione?
1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione has a molecular weight of 322.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 71814295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).