5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole

C19H16N4O — CID 155556509

IUPAC5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
SMILESCOc1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C19H16N4O/c1-24-16-8-6-13(7-9-16)10-14-11-15(12-19-20-22-23-21-19)18-5-3-2-4-17(14)18/h2-11H,12H2,1H3,(H,20,21,22,23)/b14-10+
InChIKeyWBOZMBQKHQWZJV-GXDHUFHOSA-N
MW316.36 g/mol
LogP3.39
Rot. Bonds4

About 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole

5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole (PubChem CID 155556509) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
PubChem CID155556509
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
SMILESCOc1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C19H16N4O/c1-24-16-8-6-13(7-9-16)10-14-11-15(12-19-20-22-23-21-19)18-5-3-2-4-17(14)18/h2-11H,12H2,1H3,(H,20,21,22,23)/b14-10+
InChIKeyWBOZMBQKHQWZJV-GXDHUFHOSA-N
XLogP3.39
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.39
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-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole (CID 155556509) is 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole is COc1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1.
What is the InChIKey of 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The InChIKey is WBOZMBQKHQWZJV-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H16N4O/c1-24-16-8-6-13(7-9-16)10-14-11-15(12-19-20-22-23-21-19)18-5-3-2-4-17(14)18/h2-11H,12H2,1H3,(H,20,21,22,23)/b14-10+.
What are the key properties of 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole has a molecular weight of 316.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E)-3-[(4-methoxyphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 155556509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).