[2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C23H24N4O3 — CID 91295484

IUPAC[2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccc(Cc4ccccc4)cc3)n2)O1
InChIInChI=1S/C23H24N4O3/c1-17(28)29-16-21-8-5-9-23(30-21)27-25-22(24-26-27)15-20-12-10-19(11-13-20)14-18-6-3-2-4-7-18/h2-8,10-13,21,23H,9,14-16H2,1H3
InChIKeyVWTZRGXLZXIPAS-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.26
Rot. Bonds7

About [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91295484) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91295484
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccc(Cc4ccccc4)cc3)n2)O1
InChIInChI=1S/C23H24N4O3/c1-17(28)29-16-21-8-5-9-23(30-21)27-25-22(24-26-27)15-20-12-10-19(11-13-20)14-18-6-3-2-4-7-18/h2-8,10-13,21,23H,9,14-16H2,1H3
InChIKeyVWTZRGXLZXIPAS-UHFFFAOYSA-N
XLogP3.26
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91295484) is [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(n2nnc(Cc3ccc(Cc4ccccc4)cc3)n2)O1.
What is the InChIKey of [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is VWTZRGXLZXIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-17(28)29-16-21-8-5-9-23(30-21)27-25-22(24-26-27)15-20-12-10-19(11-13-20)14-18-6-3-2-4-7-18/h2-8,10-13,21,23H,9,14-16H2,1H3.
What are the key properties of [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 404.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-benzylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91295484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).