2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C17H9ClF4N2O — CID 135452327

IUPAC2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C(Cl)=Cc2ccc(F)cc2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H9ClF4N2O/c18-13(7-9-1-4-11(19)5-2-9)15-23-14-8-10(17(20,21)22)3-6-12(14)16(25)24-15/h1-8H,(H,23,24,25)
InChIKeyLDGISTUNXDDXCF-UHFFFAOYSA-N
MW368.72 g/mol
LogP4.82
Rot. Bonds2

About 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 135452327) has the molecular formula C17H9ClF4N2O and a molecular weight of 368.72 g/mol. Its IUPAC name is 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID135452327
Molecular FormulaC17H9ClF4N2O
Molecular Weight368.72 g/mol
Exact Mass368.03
IUPAC Name2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C(Cl)=Cc2ccc(F)cc2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H9ClF4N2O/c18-13(7-9-1-4-11(19)5-2-9)15-23-14-8-10(17(20,21)22)3-6-12(14)16(25)24-15/h1-8H,(H,23,24,25)
InChIKeyLDGISTUNXDDXCF-UHFFFAOYSA-N
XLogP4.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 135452327) is 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(C(Cl)=Cc2ccc(F)cc2)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is LDGISTUNXDDXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N2O/c18-13(7-9-1-4-11(19)5-2-9)15-23-14-8-10(17(20,21)22)3-6-12(14)16(25)24-15/h1-8H,(H,23,24,25).
What are the key properties of 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 368.72 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135452327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).