dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate

C22H16N4O3 — CID 55414187

IUPACdibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESO=C(Oc1ccc2oc3ccccc3c2c1)C(Cc1ccccc1)n1cnnn1
InChIInChI=1S/C22H16N4O3/c27-22(19(26-14-23-24-25-26)12-15-6-2-1-3-7-15)28-16-10-11-21-18(13-16)17-8-4-5-9-20(17)29-21/h1-11,13-14,19H,12H2
InChIKeyPLXQRRXYRIEITI-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.96
Rot. Bonds5

About dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate

dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate (PubChem CID 55414187) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Namedibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate
PubChem CID55414187
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Namedibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESO=C(Oc1ccc2oc3ccccc3c2c1)C(Cc1ccccc1)n1cnnn1
InChIInChI=1S/C22H16N4O3/c27-22(19(26-14-23-24-25-26)12-15-6-2-1-3-7-15)28-16-10-11-21-18(13-16)17-8-4-5-9-20(17)29-21/h1-11,13-14,19H,12H2
InChIKeyPLXQRRXYRIEITI-UHFFFAOYSA-N
XLogP3.96
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate?
The IUPAC name of dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate (CID 55414187) is dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate.
What is the SMILES notation for dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate?
The canonical SMILES for dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate is O=C(Oc1ccc2oc3ccccc3c2c1)C(Cc1ccccc1)n1cnnn1.
What is the InChIKey of dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate?
The InChIKey is PLXQRRXYRIEITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-22(19(26-14-23-24-25-26)12-15-6-2-1-3-7-15)28-16-10-11-21-18(13-16)17-8-4-5-9-20(17)29-21/h1-11,13-14,19H,12H2.
What are the key properties of dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate?
dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate has a molecular weight of 384.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 55414187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).