3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

C22H13ClF3N3O — CID 18362994

IUPAC3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(/C=C/c2cccc(C(F)F)n2)n1-c1ccccc1Cl
InChIInChI=1S/C22H13ClF3N3O/c23-16-5-1-2-7-19(16)29-20(11-9-14-4-3-6-18(27-14)21(25)26)28-17-10-8-13(24)12-15(17)22(29)30/h1-12,21H/b11-9+
InChIKeyYVSCQCLBLZERRD-PKNBQFBNSA-N
MW427.81 g/mol
LogP5.68
Rot. Bonds4

About 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (PubChem CID 18362994) has the molecular formula C22H13ClF3N3O and a molecular weight of 427.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
PubChem CID18362994
Molecular FormulaC22H13ClF3N3O
Molecular Weight427.81 g/mol
Exact Mass427.07
IUPAC Name3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(/C=C/c2cccc(C(F)F)n2)n1-c1ccccc1Cl
InChIInChI=1S/C22H13ClF3N3O/c23-16-5-1-2-7-19(16)29-20(11-9-14-4-3-6-18(27-14)21(25)26)28-17-10-8-13(24)12-15(17)22(29)30/h1-12,21H/b11-9+
InChIKeyYVSCQCLBLZERRD-PKNBQFBNSA-N
XLogP5.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (CID 18362994) is 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is O=c1c2cc(F)ccc2nc(/C=C/c2cccc(C(F)F)n2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The InChIKey is YVSCQCLBLZERRD-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H13ClF3N3O/c23-16-5-1-2-7-19(16)29-20(11-9-14-4-3-6-18(27-14)21(25)26)28-17-10-8-13(24)12-15(17)22(29)30/h1-12,21H/b11-9+.
What are the key properties of 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one has a molecular weight of 427.81 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 18362994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).