(E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid

C25H19FN4O3 — CID 163213668

IUPAC(E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc(Nc3ccc(/C=C/C(=O)O)cc3)nc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H19FN4O3/c1-33-21-13-7-18(8-14-21)24-28-23(17-5-9-19(26)10-6-17)29-25(30-24)27-20-11-2-16(3-12-20)4-15-22(31)32/h2-15H,1H3,(H,31,32)(H,27,28,29,30)/b15-4+
InChIKeyHNBIVBOGWFHAKH-SYZQJQIISA-N
MW442.45 g/mol
LogP5.19
Rot. Bonds7

About (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 163213668) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
PubChem CID163213668
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name(E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc(Nc3ccc(/C=C/C(=O)O)cc3)nc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H19FN4O3/c1-33-21-13-7-18(8-14-21)24-28-23(17-5-9-19(26)10-6-17)29-25(30-24)27-20-11-2-16(3-12-20)4-15-22(31)32/h2-15H,1H3,(H,31,32)(H,27,28,29,30)/b15-4+
InChIKeyHNBIVBOGWFHAKH-SYZQJQIISA-N
XLogP5.19
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid (CID 163213668) is (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2nc(Nc3ccc(/C=C/C(=O)O)cc3)nc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HNBIVBOGWFHAKH-SYZQJQIISA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-33-21-13-7-18(8-14-21)24-28-23(17-5-9-19(26)10-6-17)29-25(30-24)27-20-11-2-16(3-12-20)4-15-22(31)32/h2-15H,1H3,(H,31,32)(H,27,28,29,30)/b15-4+.
What are the key properties of (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 442.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163213668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).