2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one

C21H12F3N3O4 — CID 137048184

IUPAC2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C21H12F3N3O4/c22-21(23,24)12-9-10-18(16(11-12)27(29)30)31-17-8-4-2-6-14(17)19-25-15-7-3-1-5-13(15)20(28)26-19/h1-11H,(H,25,26,28)
InChIKeyZYXXVXFEQGXOQN-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.31
Rot. Bonds4

About 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one

2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one (PubChem CID 137048184) has the molecular formula C21H12F3N3O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one
PubChem CID137048184
Molecular FormulaC21H12F3N3O4
Molecular Weight427.34 g/mol
Exact Mass427.08
IUPAC Name2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C21H12F3N3O4/c22-21(23,24)12-9-10-18(16(11-12)27(29)30)31-17-8-4-2-6-14(17)19-25-15-7-3-1-5-13(15)20(28)26-19/h1-11H,(H,25,26,28)
InChIKeyZYXXVXFEQGXOQN-UHFFFAOYSA-N
XLogP5.31
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one (CID 137048184) is 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc12.
What is the InChIKey of 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one?
The InChIKey is ZYXXVXFEQGXOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O4/c22-21(23,24)12-9-10-18(16(11-12)27(29)30)31-17-8-4-2-6-14(17)19-25-15-7-3-1-5-13(15)20(28)26-19/h1-11H,(H,25,26,28).
What are the key properties of 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one?
2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one has a molecular weight of 427.34 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137048184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).