3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine

C25H18FNO — CID 70691220

IUPAC3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2N=C(c3ccc(F)cc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H18FNO/c1-16-6-8-18(9-7-16)24-23-21-5-3-2-4-17(21)12-15-22(23)28-25(27-24)19-10-13-20(26)14-11-19/h2-15,24H,1H3
InChIKeyUGQUWDQWWJRSSM-UHFFFAOYSA-N
MW367.42 g/mol
LogP6.22
Rot. Bonds2

About 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine

3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine (PubChem CID 70691220) has the molecular formula C25H18FNO and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
PubChem CID70691220
Molecular FormulaC25H18FNO
Molecular Weight367.42 g/mol
Exact Mass367.14
IUPAC Name3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
SMILESCc1ccc(C2N=C(c3ccc(F)cc3)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H18FNO/c1-16-6-8-18(9-7-16)24-23-21-5-3-2-4-17(21)12-15-22(23)28-25(27-24)19-10-13-20(26)14-11-19/h2-15,24H,1H3
InChIKeyUGQUWDQWWJRSSM-UHFFFAOYSA-N
XLogP6.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine (CID 70691220) is 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine is Cc1ccc(C2N=C(c3ccc(F)cc3)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
The InChIKey is UGQUWDQWWJRSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO/c1-16-6-8-18(9-7-16)24-23-21-5-3-2-4-17(21)12-15-22(23)28-25(27-24)19-10-13-20(26)14-11-19/h2-15,24H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine?
3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine has a molecular weight of 367.42 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70691220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).