3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione

C23H14F2N2O2 — CID 121482196

IUPAC3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(-c2c(F)cc(C#Cc3ccccc3)cc2F)c(=O)c2ccccc21
InChIInChI=1S/C23H14F2N2O2/c1-26-20-10-6-5-9-17(20)22(28)27(23(26)29)21-18(24)13-16(14-19(21)25)12-11-15-7-3-2-4-8-15/h2-10,13-14H,1H3
InChIKeyVSIVOIDZOYRCIB-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.37
Rot. Bonds1

About 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione

3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione (PubChem CID 121482196) has the molecular formula C23H14F2N2O2 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione
PubChem CID121482196
Molecular FormulaC23H14F2N2O2
Molecular Weight388.37 g/mol
Exact Mass388.10
IUPAC Name3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(-c2c(F)cc(C#Cc3ccccc3)cc2F)c(=O)c2ccccc21
InChIInChI=1S/C23H14F2N2O2/c1-26-20-10-6-5-9-17(20)22(28)27(23(26)29)21-18(24)13-16(14-19(21)25)12-11-15-7-3-2-4-8-15/h2-10,13-14H,1H3
InChIKeyVSIVOIDZOYRCIB-UHFFFAOYSA-N
XLogP3.37
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione (CID 121482196) is 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione is Cn1c(=O)n(-c2c(F)cc(C#Cc3ccccc3)cc2F)c(=O)c2ccccc21.
What is the InChIKey of 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione?
The InChIKey is VSIVOIDZOYRCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O2/c1-26-20-10-6-5-9-17(20)22(28)27(23(26)29)21-18(24)13-16(14-19(21)25)12-11-15-7-3-2-4-8-15/h2-10,13-14H,1H3.
What are the key properties of 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione?
3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione has a molecular weight of 388.37 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 121482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).