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

C27H23FN4O3 — CID 163213644

IUPACethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Nc2nc(-c3ccc(F)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H23FN4O3/c1-3-35-24(33)17-6-18-4-13-22(14-5-18)29-27-31-25(19-7-11-21(28)12-8-19)30-26(32-27)20-9-15-23(34-2)16-10-20/h4-17H,3H2,1-2H3,(H,29,30,31,32)/b17-6+
InChIKeyXNQJLTDUAAWKMX-UBKPWBPPSA-N
MW470.50 g/mol
LogP5.67
Rot. Bonds8

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

ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate (PubChem CID 163213644) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
PubChem CID163213644
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Nameethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Nc2nc(-c3ccc(F)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H23FN4O3/c1-3-35-24(33)17-6-18-4-13-22(14-5-18)29-27-31-25(19-7-11-21(28)12-8-19)30-26(32-27)20-9-15-23(34-2)16-10-20/h4-17H,3H2,1-2H3,(H,29,30,31,32)/b17-6+
InChIKeyXNQJLTDUAAWKMX-UBKPWBPPSA-N
XLogP5.67
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate (CID 163213644) is ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Nc2nc(-c3ccc(F)cc3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
The InChIKey is XNQJLTDUAAWKMX-UBKPWBPPSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-3-35-24(33)17-6-18-4-13-22(14-5-18)29-27-31-25(19-7-11-21(28)12-8-19)30-26(32-27)20-9-15-23(34-2)16-10-20/h4-17H,3H2,1-2H3,(H,29,30,31,32)/b17-6+.
What are the key properties of ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate has a molecular weight of 470.50 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 163213644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).