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

C28H20ClFN6O2 — CID 45028716

IUPAC(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C28H20ClFN6O2/c29-19-5-11-22(12-6-19)32-27-34-26(35-28(36-27)33-23-13-7-20(30)8-14-23)31-21-9-3-18(4-10-21)25(37)16-15-24-2-1-17-38-24/h1-17H,(H3,31,32,33,34,35,36)/b16-15+
InChIKeyWCKRDZCXIZQRIQ-FOCLMDBBSA-N
MW526.96 g/mol
LogP7.38
Rot. Bonds9

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

(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 45028716) has the molecular formula C28H20ClFN6O2 and a molecular weight of 526.96 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-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-(furan-2-yl)prop-2-en-1-one
PubChem CID45028716
Molecular FormulaC28H20ClFN6O2
Molecular Weight526.96 g/mol
Exact Mass526.13
IUPAC Name(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C28H20ClFN6O2/c29-19-5-11-22(12-6-19)32-27-34-26(35-28(36-27)33-23-13-7-20(30)8-14-23)31-21-9-3-18(4-10-21)25(37)16-15-24-2-1-17-38-24/h1-17H,(H3,31,32,33,34,35,36)/b16-15+
InChIKeyWCKRDZCXIZQRIQ-FOCLMDBBSA-N
XLogP7.38
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one with MolForge

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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-(furan-2-yl)prop-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-(furan-2-yl)prop-2-en-1-one (CID 45028716) is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-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-(furan-2-yl)prop-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-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)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-(furan-2-yl)prop-2-en-1-one?
The InChIKey is WCKRDZCXIZQRIQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H20ClFN6O2/c29-19-5-11-22(12-6-19)32-27-34-26(35-28(36-27)33-23-13-7-20(30)8-14-23)31-21-9-3-18(4-10-21)25(37)16-15-24-2-1-17-38-24/h1-17H,(H3,31,32,33,34,35,36)/b16-15+.
What are the key properties of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 526.96 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 45028716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).