4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile

C28H18N2O3 — CID 14842363

IUPAC4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile
SMILESN#Cc1cc(=O)c2ccc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)cc2o1
InChIInChI=1S/C28H18N2O3/c29-17-24-16-27(31)25-13-10-20(15-28(25)33-24)9-8-19-4-3-6-23(14-19)32-18-22-12-11-21-5-1-2-7-26(21)30-22/h1-16H,18H2/b9-8+
InChIKeyFDOYXYIWIGMBGO-CMDGGOBGSA-N
MW430.46 g/mol
LogP5.96
Rot. Bonds5

About 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile

4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile (PubChem CID 14842363) has the molecular formula C28H18N2O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile.

Molecular Properties

Compound Name4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile
PubChem CID14842363
Molecular FormulaC28H18N2O3
Molecular Weight430.46 g/mol
Exact Mass430.13
IUPAC Name4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile
SMILESN#Cc1cc(=O)c2ccc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)cc2o1
InChIInChI=1S/C28H18N2O3/c29-17-24-16-27(31)25-13-10-20(15-28(25)33-24)9-8-19-4-3-6-23(14-19)32-18-22-12-11-21-5-1-2-7-26(21)30-22/h1-16H,18H2/b9-8+
InChIKeyFDOYXYIWIGMBGO-CMDGGOBGSA-N
XLogP5.96
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile?
The IUPAC name of 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile (CID 14842363) is 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile.
What is the SMILES notation for 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile?
The canonical SMILES for 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile is N#Cc1cc(=O)c2ccc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)cc2o1.
What is the InChIKey of 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile?
The InChIKey is FDOYXYIWIGMBGO-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H18N2O3/c29-17-24-16-27(31)25-13-10-20(15-28(25)33-24)9-8-19-4-3-6-23(14-19)32-18-22-12-11-21-5-1-2-7-26(21)30-22/h1-16H,18H2/b9-8+.
What are the key properties of 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile?
4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile has a molecular weight of 430.46 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile is sourced from PubChem (CID 14842363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).