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

C57H51N3O15 — CID 73346185

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

(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 73346185) has the molecular formula C57H51N3O15 and a molecular weight of 1018.04 g/mol. Its IUPAC name is (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 73346185
• Molecular Formula: C57H51N3O15
• Molecular Weight: 1018.04 g/mol
• Exact Mass: 1017.33
• IUPAC Name: (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)n3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C57H51N3O15/c1-64-46-28-37(29-47(65-2)52(46)70-7)43(61)25-16-34-10-19-40(20-11-34)73-55-58-56(74-41-21-12-35(13-22-41)17-26-44(62)38-30-48(66-3)53(71-8)49(31-38)67-4)60-57(59-55)75-42-23-14-36(15-24-42)18-27-45(63)39-32-50(68-5)54(72-9)51(33-39)69-6/h10-33H,1-9H3/b25-16+,26-17+,27-18+
• InChIKey: MZNMUSNIKFQPDK-IBYJIUFVSA-N
• XLogP: 11.01
• TPSA: 200.64 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.04
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 73346185) is (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)n3)cc2)cc(OC)c1OC.

What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is MZNMUSNIKFQPDK-IBYJIUFVSA-N. The full InChI is InChI=1S/C57H51N3O15/c1-64-46-28-37(29-47(65-2)52(46)70-7)43(61)25-16-34-10-19-40(20-11-34)73-55-58-56(74-41-21-12-35(13-22-41)17-26-44(62)38-30-48(66-3)53(71-8)49(31-38)67-4)60-57(59-55)75-42-23-14-36(15-24-42)18-27-45(63)39-32-50(68-5)54(72-9)51(33-39)69-6/h10-33H,1-9H3/b25-16+,26-17+,27-18+.

What are the key properties of (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 1018.04 g/mol, XLogP of 11.01, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73346185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).