4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C20H13ClF4N2O — CID 25030525

IUPAC4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1Cl)N=C(c1c(F)cc(F)cc1F)N2
InChIInChI=1S/C20H13ClF4N2O/c21-12-6-9(22)4-5-11(12)19-18-15(2-1-3-16(18)28)26-20(27-19)17-13(24)7-10(23)8-14(17)25/h4-8,19H,1-3H2,(H,26,27)
InChIKeyARAKNJLLWZHQBJ-UHFFFAOYSA-N
MW408.78 g/mol
LogP4.99
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 25030525) has the molecular formula C20H13ClF4N2O and a molecular weight of 408.78 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID25030525
Molecular FormulaC20H13ClF4N2O
Molecular Weight408.78 g/mol
Exact Mass408.07
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1Cl)N=C(c1c(F)cc(F)cc1F)N2
InChIInChI=1S/C20H13ClF4N2O/c21-12-6-9(22)4-5-11(12)19-18-15(2-1-3-16(18)28)26-20(27-19)17-13(24)7-10(23)8-14(17)25/h4-8,19H,1-3H2,(H,26,27)
InChIKeyARAKNJLLWZHQBJ-UHFFFAOYSA-N
XLogP4.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 25030525) is 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CCCC2=C1C(c1ccc(F)cc1Cl)N=C(c1c(F)cc(F)cc1F)N2.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is ARAKNJLLWZHQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O/c21-12-6-9(22)4-5-11(12)19-18-15(2-1-3-16(18)28)26-20(27-19)17-13(24)7-10(23)8-14(17)25/h4-8,19H,1-3H2,(H,26,27).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 408.78 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2-(2,4,6-trifluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 25030525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).