(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

C22H12F3N3O2 — CID 135501345

IUPAC(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H12F3N3O2/c23-22(24,25)15-5-3-4-13(10-15)19-9-8-16(30-19)11-14(12-26)20-27-18-7-2-1-6-17(18)21(29)28-20/h1-11H,(H,27,28,29)/b14-11+
InChIKeyQCKUXQBOMLAPAC-SDNWHVSQSA-N
MW407.35 g/mol
LogP5.27
Rot. Bonds3

About (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (PubChem CID 135501345) has the molecular formula C22H12F3N3O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
PubChem CID135501345
Molecular FormulaC22H12F3N3O2
Molecular Weight407.35 g/mol
Exact Mass407.09
IUPAC Name(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H12F3N3O2/c23-22(24,25)15-5-3-4-13(10-15)19-9-8-16(30-19)11-14(12-26)20-27-18-7-2-1-6-17(18)21(29)28-20/h1-11H,(H,27,28,29)/b14-11+
InChIKeyQCKUXQBOMLAPAC-SDNWHVSQSA-N
XLogP5.27
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (CID 135501345) is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The InChIKey is QCKUXQBOMLAPAC-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H12F3N3O2/c23-22(24,25)15-5-3-4-13(10-15)19-9-8-16(30-19)11-14(12-26)20-27-18-7-2-1-6-17(18)21(29)28-20/h1-11H,(H,27,28,29)/b14-11+.
What are the key properties of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile has a molecular weight of 407.35 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135501345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).