5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole

C27H24N4O — CID 10159125

IUPAC5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole
SMILESCOc1cccc(C2=C(c3ccc(/C=C/c4nn[nH]n4)cc3)c3ccccc3CCC2)c1
InChIInChI=1S/C27H24N4O/c1-32-23-9-4-8-22(18-23)25-11-5-7-20-6-2-3-10-24(20)27(25)21-15-12-19(13-16-21)14-17-26-28-30-31-29-26/h2-4,6,8-10,12-18H,5,7,11H2,1H3,(H,28,29,30,31)/b17-14+
InChIKeyFODCKXYZNKVJIS-SAPNQHFASA-N
MW420.52 g/mol
LogP5.67
Rot. Bonds5

About 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole

5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole (PubChem CID 10159125) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole
PubChem CID10159125
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole
SMILESCOc1cccc(C2=C(c3ccc(/C=C/c4nn[nH]n4)cc3)c3ccccc3CCC2)c1
InChIInChI=1S/C27H24N4O/c1-32-23-9-4-8-22(18-23)25-11-5-7-20-6-2-3-10-24(20)27(25)21-15-12-19(13-16-21)14-17-26-28-30-31-29-26/h2-4,6,8-10,12-18H,5,7,11H2,1H3,(H,28,29,30,31)/b17-14+
InChIKeyFODCKXYZNKVJIS-SAPNQHFASA-N
XLogP5.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.67
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-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole?
The IUPAC name of 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole (CID 10159125) is 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole is COc1cccc(C2=C(c3ccc(/C=C/c4nn[nH]n4)cc3)c3ccccc3CCC2)c1.
What is the InChIKey of 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole?
The InChIKey is FODCKXYZNKVJIS-SAPNQHFASA-N. The full InChI is InChI=1S/C27H24N4O/c1-32-23-9-4-8-22(18-23)25-11-5-7-20-6-2-3-10-24(20)27(25)21-15-12-19(13-16-21)14-17-26-28-30-31-29-26/h2-4,6,8-10,12-18H,5,7,11H2,1H3,(H,28,29,30,31)/b17-14+.
What are the key properties of 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole?
5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole has a molecular weight of 420.52 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole is sourced from PubChem (CID 10159125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).