[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone

C26H32N8O2 — CID 14739668

IUPAC[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1Cc1nn[nH]n1
InChIInChI=1S/C26H32N8O2/c1-2-3-4-5-6-7-8-9-15-36-23-14-13-20(17-22(23)18-24-27-31-32-28-24)25(35)19-11-10-12-21(16-19)26-29-33-34-30-26/h10-14,16-17H,2-9,15,18H2,1H3,(H,27,28,31,32)(H,29,30,33,34)
InChIKeyULAUZSVELJRWCA-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.72
Rot. Bonds15

About [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone

[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 14739668) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID14739668
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1Cc1nn[nH]n1
InChIInChI=1S/C26H32N8O2/c1-2-3-4-5-6-7-8-9-15-36-23-14-13-20(17-22(23)18-24-27-31-32-28-24)25(35)19-11-10-12-21(16-19)26-29-33-34-30-26/h10-14,16-17H,2-9,15,18H2,1H3,(H,27,28,31,32)(H,29,30,33,34)
InChIKeyULAUZSVELJRWCA-UHFFFAOYSA-N
XLogP4.72
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
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 [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone (CID 14739668) is [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone is CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1Cc1nn[nH]n1.
What is the InChIKey of [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is ULAUZSVELJRWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-2-3-4-5-6-7-8-9-15-36-23-14-13-20(17-22(23)18-24-27-31-32-28-24)25(35)19-11-10-12-21(16-19)26-29-33-34-30-26/h10-14,16-17H,2-9,15,18H2,1H3,(H,27,28,31,32)(H,29,30,33,34).
What are the key properties of [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone?
[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 488.60 g/mol, XLogP of 4.72, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 14739668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).