2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one

C18H11F3N2O2 — CID 141435516

IUPAC2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O2/c19-18(20,21)12-7-5-11(6-8-12)15(24)9-10-16-22-14-4-2-1-3-13(14)17(25)23-16/h1-10H,(H,22,23,25)/b10-9+
InChIKeyFDYXRULEGYZHMT-MDZDMXLPSA-N
MW344.29 g/mol
LogP3.84
Rot. Bonds3

About 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one

2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one (PubChem CID 141435516) has the molecular formula C18H11F3N2O2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one
PubChem CID141435516
Molecular FormulaC18H11F3N2O2
Molecular Weight344.29 g/mol
Exact Mass344.08
IUPAC Name2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one
SMILESO=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O2/c19-18(20,21)12-7-5-11(6-8-12)15(24)9-10-16-22-14-4-2-1-3-13(14)17(25)23-16/h1-10H,(H,22,23,25)/b10-9+
InChIKeyFDYXRULEGYZHMT-MDZDMXLPSA-N
XLogP3.84
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one (CID 141435516) is 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one is O=C(/C=C/c1nc2ccccc2c(=O)[nH]1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one?
The InChIKey is FDYXRULEGYZHMT-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H11F3N2O2/c19-18(20,21)12-7-5-11(6-8-12)15(24)9-10-16-22-14-4-2-1-3-13(14)17(25)23-16/h1-10H,(H,22,23,25)/b10-9+.
What are the key properties of 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one?
2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one has a molecular weight of 344.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one is sourced from PubChem (CID 141435516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).