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

C18H22N4O4 — CID 91518981

IUPAC[2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCn1nnc(Cc2ccc(OC3CC=CC(COC(C)=O)O3)cc2)n1
InChIInChI=1S/C18H22N4O4/c1-3-22-20-17(19-21-22)11-14-7-9-15(10-8-14)25-18-6-4-5-16(26-18)12-24-13(2)23/h4-5,7-10,16,18H,3,6,11-12H2,1-2H3
InChIKeyBIGJQZFSVBWHQC-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.90
Rot. Bonds7

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

[2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91518981) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91518981
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCn1nnc(Cc2ccc(OC3CC=CC(COC(C)=O)O3)cc2)n1
InChIInChI=1S/C18H22N4O4/c1-3-22-20-17(19-21-22)11-14-7-9-15(10-8-14)25-18-6-4-5-16(26-18)12-24-13(2)23/h4-5,7-10,16,18H,3,6,11-12H2,1-2H3
InChIKeyBIGJQZFSVBWHQC-UHFFFAOYSA-N
XLogP1.90
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91518981) is [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CCn1nnc(Cc2ccc(OC3CC=CC(COC(C)=O)O3)cc2)n1.
What is the InChIKey of [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is BIGJQZFSVBWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-22-20-17(19-21-22)11-14-7-9-15(10-8-14)25-18-6-4-5-16(26-18)12-24-13(2)23/h4-5,7-10,16,18H,3,6,11-12H2,1-2H3.
What are the key properties of [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 358.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91518981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).