5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole

C21H20N4O — CID 155526331

IUPAC5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole
SMILESCOc1ccc(/C=C2/C(C)=C(CCc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C21H20N4O/c1-14-17(11-12-21-22-24-25-23-21)18-5-3-4-6-19(18)20(14)13-15-7-9-16(26-2)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,24,25)/b20-13-
InChIKeyFQDZVORXFPJKFL-MOSHPQCFSA-N
MW344.42 g/mol
LogP4.17
Rot. Bonds5

About 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole

5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole (PubChem CID 155526331) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole
PubChem CID155526331
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole
SMILESCOc1ccc(/C=C2/C(C)=C(CCc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C21H20N4O/c1-14-17(11-12-21-22-24-25-23-21)18-5-3-4-6-19(18)20(14)13-15-7-9-16(26-2)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,24,25)/b20-13-
InChIKeyFQDZVORXFPJKFL-MOSHPQCFSA-N
XLogP4.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole?
The IUPAC name of 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole (CID 155526331) is 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole is COc1ccc(/C=C2/C(C)=C(CCc3nn[nH]n3)c3ccccc32)cc1.
What is the InChIKey of 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole?
The InChIKey is FQDZVORXFPJKFL-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14-17(11-12-21-22-24-25-23-21)18-5-3-4-6-19(18)20(14)13-15-7-9-16(26-2)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,24,25)/b20-13-.
What are the key properties of 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole?
5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole has a molecular weight of 344.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]ethyl]-2H-tetrazole is sourced from PubChem (CID 155526331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).