3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one

C23H20N4O2 — CID 155536397

IUPAC3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C23H20N4O2/c1-17(29-21-14-12-19(13-15-21)18-8-4-2-5-9-18)22(28)16-27-25-23(24-26-27)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3
InChIKeySZNDOXIIBYLVGQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.04
Rot. Bonds7

About 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one

3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one (PubChem CID 155536397) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one
PubChem CID155536397
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C23H20N4O2/c1-17(29-21-14-12-19(13-15-21)18-8-4-2-5-9-18)22(28)16-27-25-23(24-26-27)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3
InChIKeySZNDOXIIBYLVGQ-UHFFFAOYSA-N
XLogP4.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one?
The IUPAC name of 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one (CID 155536397) is 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one.
What is the SMILES notation for 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one?
The canonical SMILES for 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one?
The InChIKey is SZNDOXIIBYLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-17(29-21-14-12-19(13-15-21)18-8-4-2-5-9-18)22(28)16-27-25-23(24-26-27)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3.
What are the key properties of 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one?
3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one has a molecular weight of 384.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one is sourced from PubChem (CID 155536397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).