(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one

C48H33N3O6 — CID 73353767

IUPAC(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C48H33N3O6/c52-43(37-10-4-1-5-11-37)31-22-34-16-25-40(26-17-34)55-46-49-47(56-41-27-18-35(19-28-41)23-32-44(53)38-12-6-2-7-13-38)51-48(50-46)57-42-29-20-36(21-30-42)24-33-45(54)39-14-8-3-9-15-39/h1-33H/b31-22+,32-23+,33-24+
InChIKeyCGAHMTDLELDWOG-IJIICWQTSA-N
MW747.81 g/mol
LogP10.94
Rot. Bonds15

About (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 73353767) has the molecular formula C48H33N3O6 and a molecular weight of 747.81 g/mol. Its IUPAC name is (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one
PubChem CID73353767
Molecular FormulaC48H33N3O6
Molecular Weight747.81 g/mol
Exact Mass747.24
IUPAC Name(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C48H33N3O6/c52-43(37-10-4-1-5-11-37)31-22-34-16-25-40(26-17-34)55-46-49-47(56-41-27-18-35(19-28-41)23-32-44(53)38-12-6-2-7-13-38)51-48(50-46)57-42-29-20-36(21-30-42)24-33-45(54)39-14-8-3-9-15-39/h1-33H/b31-22+,32-23+,33-24+
InChIKeyCGAHMTDLELDWOG-IJIICWQTSA-N
XLogP10.94
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.81
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one (CID 73353767) is (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is CGAHMTDLELDWOG-IJIICWQTSA-N. The full InChI is InChI=1S/C48H33N3O6/c52-43(37-10-4-1-5-11-37)31-22-34-16-25-40(26-17-34)55-46-49-47(56-41-27-18-35(19-28-41)23-32-44(53)38-12-6-2-7-13-38)51-48(50-46)57-42-29-20-36(21-30-42)24-33-45(54)39-14-8-3-9-15-39/h1-33H/b31-22+,32-23+,33-24+.
What are the key properties of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 747.81 g/mol, XLogP of 10.94, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 73353767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).