7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one

C28H19N5O3 — CID 14842364

IUPAC7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
SMILESO=c1cc(-c2nn[nH]n2)oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc12
InChIInChI=1S/C28H19N5O3/c34-25-16-27(28-30-32-33-31-28)36-26-15-19(10-13-23(25)26)9-8-18-4-3-6-22(14-18)35-17-21-12-11-20-5-1-2-7-24(20)29-21/h1-16H,17H2,(H,30,31,32,33)/b9-8+
InChIKeyDOGGWZWJFJBGGX-CMDGGOBGSA-N
MW473.49 g/mol
LogP5.27
Rot. Bonds6

About 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one

7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one (PubChem CID 14842364) has the molecular formula C28H19N5O3 and a molecular weight of 473.49 g/mol. Its IUPAC name is 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one.

Molecular Properties

Compound Name7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
PubChem CID14842364
Molecular FormulaC28H19N5O3
Molecular Weight473.49 g/mol
Exact Mass473.15
IUPAC Name7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
SMILESO=c1cc(-c2nn[nH]n2)oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc12
InChIInChI=1S/C28H19N5O3/c34-25-16-27(28-30-32-33-31-28)36-26-15-19(10-13-23(25)26)9-8-18-4-3-6-22(14-18)35-17-21-12-11-20-5-1-2-7-24(20)29-21/h1-16H,17H2,(H,30,31,32,33)/b9-8+
InChIKeyDOGGWZWJFJBGGX-CMDGGOBGSA-N
XLogP5.27
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
The IUPAC name of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one (CID 14842364) is 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one.
What is the SMILES notation for 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
The canonical SMILES for 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one is O=c1cc(-c2nn[nH]n2)oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc12.
What is the InChIKey of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
The InChIKey is DOGGWZWJFJBGGX-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H19N5O3/c34-25-16-27(28-30-32-33-31-28)36-26-15-19(10-13-23(25)26)9-8-18-4-3-6-22(14-18)35-17-21-12-11-20-5-1-2-7-24(20)29-21/h1-16H,17H2,(H,30,31,32,33)/b9-8+.
What are the key properties of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?
7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one has a molecular weight of 473.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one is sourced from PubChem (CID 14842364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).