methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate

C26H32N4O4 — CID 155526324

IUPACmethyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-10-20-13-15-24(16-14-20)34-19-23(31)18-30-28-25(27-29-30)21-11-9-12-22(17-21)26(32)33-2/h9,11-17H,3-8,10,18-19H2,1-2H3
InChIKeyNPODIHUHUVOVMK-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.68
Rot. Bonds14

About methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate

methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate (PubChem CID 155526324) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
PubChem CID155526324
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namemethyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-10-20-13-15-24(16-14-20)34-19-23(31)18-30-28-25(27-29-30)21-11-9-12-22(17-21)26(32)33-2/h9,11-17H,3-8,10,18-19H2,1-2H3
InChIKeyNPODIHUHUVOVMK-UHFFFAOYSA-N
XLogP4.68
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate (CID 155526324) is methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate is CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(C(=O)OC)c3)n2)cc1.
What is the InChIKey of methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate?
The InChIKey is NPODIHUHUVOVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-10-20-13-15-24(16-14-20)34-19-23(31)18-30-28-25(27-29-30)21-11-9-12-22(17-21)26(32)33-2/h9,11-17H,3-8,10,18-19H2,1-2H3.
What are the key properties of methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate?
methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate has a molecular weight of 464.57 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 155526324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).