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

C48H30Cl3N3O6 — CID 73346182

IUPAC(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)n2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C48H30Cl3N3O6/c49-37-16-10-34(11-17-37)43(55)28-7-31-1-22-40(23-2-31)58-46-52-47(59-41-24-3-32(4-25-41)8-29-44(56)35-12-18-38(50)19-13-35)54-48(53-46)60-42-26-5-33(6-27-42)9-30-45(57)36-14-20-39(51)21-15-36/h1-30H/b28-7+,29-8+,30-9+
InChIKeyFJFRUDFGQBUJDK-RVDOLHKDSA-N
MW851.14 g/mol
LogP12.90
Rot. Bonds15

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

(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 73346182) has the molecular formula C48H30Cl3N3O6 and a molecular weight of 851.14 g/mol. Its IUPAC name is (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID73346182
Molecular FormulaC48H30Cl3N3O6
Molecular Weight851.14 g/mol
Exact Mass849.12
IUPAC Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)n2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C48H30Cl3N3O6/c49-37-16-10-34(11-17-37)43(55)28-7-31-1-22-40(23-2-31)58-46-52-47(59-41-24-3-32(4-25-41)8-29-44(56)35-12-18-38(50)19-13-35)54-48(53-46)60-42-26-5-33(6-27-42)9-30-45(57)36-14-20-39(51)21-15-36/h1-30H/b28-7+,29-8+,30-9+
InChIKeyFJFRUDFGQBUJDK-RVDOLHKDSA-N
XLogP12.90
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one (CID 73346182) is (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Oc2nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)nc(Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)n2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is FJFRUDFGQBUJDK-RVDOLHKDSA-N. The full InChI is InChI=1S/C48H30Cl3N3O6/c49-37-16-10-34(11-17-37)43(55)28-7-31-1-22-40(23-2-31)58-46-52-47(59-41-24-3-32(4-25-41)8-29-44(56)35-12-18-38(50)19-13-35)54-48(53-46)60-42-26-5-33(6-27-42)9-30-45(57)36-14-20-39(51)21-15-36/h1-30H/b28-7+,29-8+,30-9+.
What are the key properties of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 851.14 g/mol, XLogP of 12.90, 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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 73346182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).