2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one

C22H14F4N2O — CID 137108961

IUPAC2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cccc(-c4ccc(C(F)(F)F)c(F)c4)c3)nc12
InChIInChI=1S/C22H14F4N2O/c1-12-4-2-7-16-19(12)27-20(28-21(16)29)15-6-3-5-13(10-15)14-8-9-17(18(23)11-14)22(24,25)26/h2-11H,1H3,(H,27,28,29)
InChIKeyNSXVJAGPLSWZLR-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.72
Rot. Bonds2

About 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one

2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 137108961) has the molecular formula C22H14F4N2O and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one
PubChem CID137108961
Molecular FormulaC22H14F4N2O
Molecular Weight398.36 g/mol
Exact Mass398.10
IUPAC Name2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cccc(-c4ccc(C(F)(F)F)c(F)c4)c3)nc12
InChIInChI=1S/C22H14F4N2O/c1-12-4-2-7-16-19(12)27-20(28-21(16)29)15-6-3-5-13(10-15)14-8-9-17(18(23)11-14)22(24,25)26/h2-11H,1H3,(H,27,28,29)
InChIKeyNSXVJAGPLSWZLR-UHFFFAOYSA-N
XLogP5.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one (CID 137108961) is 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(-c3cccc(-c4ccc(C(F)(F)F)c(F)c4)c3)nc12.
What is the InChIKey of 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is NSXVJAGPLSWZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O/c1-12-4-2-7-16-19(12)27-20(28-21(16)29)15-6-3-5-13(10-15)14-8-9-17(18(23)11-14)22(24,25)26/h2-11H,1H3,(H,27,28,29).
What are the key properties of 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one?
2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 398.36 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137108961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).