(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one

C30H22ClFN6O — CID 45028709

About (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 45028709) has the molecular formula C30H22ClFN6O and a molecular weight of 537.00 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one
• PubChem CID: 45028709
• Molecular Formula: C30H22ClFN6O
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.15
• IUPAC Name: (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C30H22ClFN6O/c31-22-9-15-25(16-10-22)34-29-36-28(37-30(38-29)35-26-17-11-23(32)12-18-26)33-24-13-7-21(8-14-24)27(39)19-6-20-4-2-1-3-5-20/h1-19H,(H3,33,34,35,36,37,38)/b19-6+
• InChIKey: JAWLYYQBCDLMFO-KPSZGOFPSA-N
• XLogP: 7.79
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one (CID 45028709) is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?

The InChIKey is JAWLYYQBCDLMFO-KPSZGOFPSA-N. The full InChI is InChI=1S/C30H22ClFN6O/c31-22-9-15-25(16-10-22)34-29-36-28(37-30(38-29)35-26-17-11-23(32)12-18-26)33-24-13-7-21(8-14-24)27(39)19-6-20-4-2-1-3-5-20/h1-19H,(H3,33,34,35,36,37,38)/b19-6+.

What are the key properties of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one?

(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 537.00 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 45028709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).