3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one

C16H12F2N2O2 — CID 2098020

IUPAC3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F2N2O2/c1-10-19-14-5-3-2-4-13(14)15(21)20(10)11-6-8-12(9-7-11)22-16(17)18/h2-9,16H,1H3
InChIKeyXXNNYIJYSIECAF-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.30
Rot. Bonds3

About 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one

3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one (PubChem CID 2098020) has the molecular formula C16H12F2N2O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one
PubChem CID2098020
Molecular FormulaC16H12F2N2O2
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F2N2O2/c1-10-19-14-5-3-2-4-13(14)15(21)20(10)11-6-8-12(9-7-11)22-16(17)18/h2-9,16H,1H3
InChIKeyXXNNYIJYSIECAF-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one (CID 2098020) is 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one?
The InChIKey is XXNNYIJYSIECAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2/c1-10-19-14-5-3-2-4-13(14)15(21)20(10)11-6-8-12(9-7-11)22-16(17)18/h2-9,16H,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one has a molecular weight of 302.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 2098020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).