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

C54H45N3O12 — CID 73346184

IUPAC(E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)n3)cc2)c1
InChIInChI=1S/C54H45N3O12/c1-61-40-22-28-49(64-4)43(31-40)46(58)25-13-34-7-16-37(17-8-34)67-52-55-53(68-38-18-9-35(10-19-38)14-26-47(59)44-32-41(62-2)23-29-50(44)65-5)57-54(56-52)69-39-20-11-36(12-21-39)15-27-48(60)45-33-42(63-3)24-30-51(45)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+
InChIKeyGCRUHXHQHFMVBK-FLHPZXMHSA-N
MW927.96 g/mol
LogP10.99
Rot. Bonds21

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

(E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 73346184) has the molecular formula C54H45N3O12 and a molecular weight of 927.96 g/mol. Its IUPAC name is (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID73346184
Molecular FormulaC54H45N3O12
Molecular Weight927.96 g/mol
Exact Mass927.30
IUPAC Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)n3)cc2)c1
InChIInChI=1S/C54H45N3O12/c1-61-40-22-28-49(64-4)43(31-40)46(58)25-13-34-7-16-37(17-8-34)67-52-55-53(68-38-18-9-35(10-19-38)14-26-47(59)44-32-41(62-2)23-29-50(44)65-5)57-54(56-52)69-39-20-11-36(12-21-39)15-27-48(60)45-33-42(63-3)24-30-51(45)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+
InChIKeyGCRUHXHQHFMVBK-FLHPZXMHSA-N
XLogP10.99
TPSA172.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.96
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 73346184) is (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)nc(Oc4ccc(/C=C/C(=O)c5cc(OC)ccc5OC)cc4)n3)cc2)c1.
What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GCRUHXHQHFMVBK-FLHPZXMHSA-N. The full InChI is InChI=1S/C54H45N3O12/c1-61-40-22-28-49(64-4)43(31-40)46(58)25-13-34-7-16-37(17-8-34)67-52-55-53(68-38-18-9-35(10-19-38)14-26-47(59)44-32-41(62-2)23-29-50(44)65-5)57-54(56-52)69-39-20-11-36(12-21-39)15-27-48(60)45-33-42(63-3)24-30-51(45)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+.
What are the key properties of (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 927.96 g/mol, XLogP of 10.99, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4,6-bis[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).