4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline

C32H23FN2O — CID 163754491

IUPAC4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline
SMILESFc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N4C=COc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C32H23FN2O/c33-26-14-20-30(21-15-26)35(28-6-2-1-3-7-28)29-18-12-25(13-19-29)24-10-16-27(17-11-24)34-22-23-36-32-9-5-4-8-31(32)34/h1-23H
InChIKeyLSVVKLADXAAIDY-UHFFFAOYSA-N
MW470.55 g/mol
LogP8.96
Rot. Bonds5

About 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline

4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline (PubChem CID 163754491) has the molecular formula C32H23FN2O and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline
PubChem CID163754491
Molecular FormulaC32H23FN2O
Molecular Weight470.55 g/mol
Exact Mass470.18
IUPAC Name4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline
SMILESFc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N4C=COc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C32H23FN2O/c33-26-14-20-30(21-15-26)35(28-6-2-1-3-7-28)29-18-12-25(13-19-29)24-10-16-27(17-11-24)34-22-23-36-32-9-5-4-8-31(32)34/h1-23H
InChIKeyLSVVKLADXAAIDY-UHFFFAOYSA-N
XLogP8.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline?
The IUPAC name of 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline (CID 163754491) is 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline.
What is the SMILES notation for 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline?
The canonical SMILES for 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline is Fc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N4C=COc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline?
The InChIKey is LSVVKLADXAAIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN2O/c33-26-14-20-30(21-15-26)35(28-6-2-1-3-7-28)29-18-12-25(13-19-29)24-10-16-27(17-11-24)34-22-23-36-32-9-5-4-8-31(32)34/h1-23H.
What are the key properties of 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline?
4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline has a molecular weight of 470.55 g/mol, XLogP of 8.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-benzoxazin-4-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline is sourced from PubChem (CID 163754491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).