3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile

C22H11F4N3O2 — CID 58439267

IUPAC3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C22H11F4N3O2/c23-13-3-12(9-27)4-16(5-13)31-15-1-2-21-17(8-15)22(30)28-11-29(21)10-18-19(25)6-14(24)7-20(18)26/h1-8,11H,10H2
InChIKeyQCMBRDJTLUPKLD-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.67
Rot. Bonds4

About 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile

3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile (PubChem CID 58439267) has the molecular formula C22H11F4N3O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
PubChem CID58439267
Molecular FormulaC22H11F4N3O2
Molecular Weight425.34 g/mol
Exact Mass425.08
IUPAC Name3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C22H11F4N3O2/c23-13-3-12(9-27)4-16(5-13)31-15-1-2-21-17(8-15)22(30)28-11-29(21)10-18-19(25)6-14(24)7-20(18)26/h1-8,11H,10H2
InChIKeyQCMBRDJTLUPKLD-UHFFFAOYSA-N
XLogP4.67
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
The IUPAC name of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile (CID 58439267) is 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
The canonical SMILES for 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile is N#Cc1cc(F)cc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1.
What is the InChIKey of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
The InChIKey is QCMBRDJTLUPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F4N3O2/c23-13-3-12(9-27)4-16(5-13)31-15-1-2-21-17(8-15)22(30)28-11-29(21)10-18-19(25)6-14(24)7-20(18)26/h1-8,11H,10H2.
What are the key properties of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile has a molecular weight of 425.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 58439267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).