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

C51H39N3O9 — CID 73349228

IUPAC(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H39N3O9/c1-58-40-25-13-37(14-26-40)46(55)31-10-34-4-19-43(20-5-34)61-49-52-50(62-44-21-6-35(7-22-44)11-32-47(56)38-15-27-41(59-2)28-16-38)54-51(53-49)63-45-23-8-36(9-24-45)12-33-48(57)39-17-29-42(60-3)30-18-39/h4-33H,1-3H3/b31-10+,32-11+,33-12+
InChIKeyDZRNPZSJTSDRRJ-GYDCIQBASA-N
MW837.88 g/mol
LogP10.96
Rot. Bonds18

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

(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 73349228) has the molecular formula C51H39N3O9 and a molecular weight of 837.88 g/mol. Its IUPAC name is (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID73349228
Molecular FormulaC51H39N3O9
Molecular Weight837.88 g/mol
Exact Mass837.27
IUPAC Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H39N3O9/c1-58-40-25-13-37(14-26-40)46(55)31-10-34-4-19-43(20-5-34)61-49-52-50(62-44-21-6-35(7-22-44)11-32-47(56)38-15-27-41(59-2)28-16-38)54-51(53-49)63-45-23-8-36(9-24-45)12-33-48(57)39-17-29-42(60-3)30-18-39/h4-33H,1-3H3/b31-10+,32-11+,33-12+
InChIKeyDZRNPZSJTSDRRJ-GYDCIQBASA-N
XLogP10.96
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.88
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)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-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 73349228) is (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DZRNPZSJTSDRRJ-GYDCIQBASA-N. The full InChI is InChI=1S/C51H39N3O9/c1-58-40-25-13-37(14-26-40)46(55)31-10-34-4-19-43(20-5-34)61-49-52-50(62-44-21-6-35(7-22-44)11-32-47(56)38-15-27-41(59-2)28-16-38)54-51(53-49)63-45-23-8-36(9-24-45)12-33-48(57)39-17-29-42(60-3)30-18-39/h4-33H,1-3H3/b31-10+,32-11+,33-12+.
What are the key properties of (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 837.88 g/mol, XLogP of 10.96, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73349228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).