4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine

C20H15FN2O3 — CID 141180820

IUPAC4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)OC(c1ccccc1)CN2c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O3/c21-15-6-8-16(9-7-15)22-13-20(14-4-2-1-3-5-14)26-19-12-17(23(24)25)10-11-18(19)22/h1-12,20H,13H2
InChIKeyHQUGJBPITDLWRW-UHFFFAOYSA-N
MW350.35 g/mol
LogP5.01
Rot. Bonds3

About 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine

4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 141180820) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine
PubChem CID141180820
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)OC(c1ccccc1)CN2c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O3/c21-15-6-8-16(9-7-15)22-13-20(14-4-2-1-3-5-14)26-19-12-17(23(24)25)10-11-18(19)22/h1-12,20H,13H2
InChIKeyHQUGJBPITDLWRW-UHFFFAOYSA-N
XLogP5.01
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine (CID 141180820) is 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1ccc2c(c1)OC(c1ccccc1)CN2c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is HQUGJBPITDLWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3/c21-15-6-8-16(9-7-15)22-13-20(14-4-2-1-3-5-14)26-19-12-17(23(24)25)10-11-18(19)22/h1-12,20H,13H2.
What are the key properties of 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine?
4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 350.35 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 141180820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).