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

C18H22N4O3 — CID 91488603

IUPAC[2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCc1ccc(Cc2nnn(C3CC=CC(COC(C)=O)O3)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-3-14-7-9-15(10-8-14)11-17-19-21-22(20-17)18-6-4-5-16(25-18)12-24-13(2)23/h4-5,7-10,16,18H,3,6,11-12H2,1-2H3
InChIKeyYSCIMFQDXQFRPH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.23
Rot. Bonds6

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

[2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91488603) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91488603
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCc1ccc(Cc2nnn(C3CC=CC(COC(C)=O)O3)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-3-14-7-9-15(10-8-14)11-17-19-21-22(20-17)18-6-4-5-16(25-18)12-24-13(2)23/h4-5,7-10,16,18H,3,6,11-12H2,1-2H3
InChIKeyYSCIMFQDXQFRPH-UHFFFAOYSA-N
XLogP2.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.23
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-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91488603) is [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CCc1ccc(Cc2nnn(C3CC=CC(COC(C)=O)O3)n2)cc1.
What is the InChIKey of [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is YSCIMFQDXQFRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-14-7-9-15(10-8-14)11-17-19-21-22(20-17)18-6-4-5-16(25-18)12-24-13(2)23/h4-5,7-10,16,18H,3,6,11-12H2,1-2H3.
What are the key properties of [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 342.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91488603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).