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

C51H39N3O6 — CID 73350811

IUPAC(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H39N3O6/c1-34-4-19-40(20-5-34)46(55)31-16-37-10-25-43(26-11-37)58-49-52-50(59-44-27-12-38(13-28-44)17-32-47(56)41-21-6-35(2)7-22-41)54-51(53-49)60-45-29-14-39(15-30-45)18-33-48(57)42-23-8-36(3)9-24-42/h4-33H,1-3H3/b31-16+,32-17+,33-18+
InChIKeyQIJHWZLIHXSPIZ-HZAPWMNRSA-N
MW789.89 g/mol
LogP11.86
Rot. Bonds15

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

(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 73350811) has the molecular formula C51H39N3O6 and a molecular weight of 789.89 g/mol. Its IUPAC name is (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID73350811
Molecular FormulaC51H39N3O6
Molecular Weight789.89 g/mol
Exact Mass789.28
IUPAC Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H39N3O6/c1-34-4-19-40(20-5-34)46(55)31-16-37-10-25-43(26-11-37)58-49-52-50(59-44-27-12-38(13-28-44)17-32-47(56)41-21-6-35(2)7-22-41)54-51(53-49)60-45-29-14-39(15-30-45)18-33-48(57)42-23-8-36(3)9-24-42/h4-33H,1-3H3/b31-16+,32-17+,33-18+
InChIKeyQIJHWZLIHXSPIZ-HZAPWMNRSA-N
XLogP11.86
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 511.86
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-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 73350811) is (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is QIJHWZLIHXSPIZ-HZAPWMNRSA-N. The full InChI is InChI=1S/C51H39N3O6/c1-34-4-19-40(20-5-34)46(55)31-16-37-10-25-43(26-11-37)58-49-52-50(59-44-27-12-38(13-28-44)17-32-47(56)41-21-6-35(2)7-22-41)54-51(53-49)60-45-29-14-39(15-30-45)18-33-48(57)42-23-8-36(3)9-24-42/h4-33H,1-3H3/b31-16+,32-17+,33-18+.
What are the key properties of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 789.89 g/mol, XLogP of 11.86, 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-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 73350811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).