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

C54H45N3O12 — CID 73355294

IUPAC(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)n3)cc2)cc1OC
InChIInChI=1S/C54H45N3O12/c1-61-46-28-16-37(31-49(46)64-4)43(58)25-13-34-7-19-40(20-8-34)67-52-55-53(68-41-21-9-35(10-22-41)14-26-44(59)38-17-29-47(62-2)50(32-38)65-5)57-54(56-52)69-42-23-11-36(12-24-42)15-27-45(60)39-18-30-48(63-3)51(33-39)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+
InChIKeyKSGOIKFHUWDPGR-FLHPZXMHSA-N
MW927.96 g/mol
LogP10.99
Rot. Bonds21

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

(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 73355294) 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-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID73355294
Molecular FormulaC54H45N3O12
Molecular Weight927.96 g/mol
Exact Mass927.30
IUPAC Name(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)n3)cc2)cc1OC
InChIInChI=1S/C54H45N3O12/c1-61-46-28-16-37(31-49(46)64-4)43(58)25-13-34-7-19-40(20-8-34)67-52-55-53(68-41-21-9-35(10-22-41)14-26-44(59)38-17-29-47(62-2)50(32-38)65-5)57-54(56-52)69-42-23-11-36(12-24-42)15-27-45(60)39-18-30-48(63-3)51(33-39)66-6/h7-33H,1-6H3/b25-13+,26-14+,27-15+
InChIKeyKSGOIKFHUWDPGR-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-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

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CID 22764796
(E)-1-[4-[[4,6-bis[4-[(E)-3-phenylprop-2-enoyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-3-phenylprop-2-en-1-one
CID 172441146
(E)-1-[4-[[4,6-bis[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 172459415
2,4,6-Tris-(2-methoxy-4-formyl-phenoxy)-1,3,5-triazine
CID 172636233
(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
(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
(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
(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
(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-phenylprop-2-en-1-one
CID 73353767
[4-[[4,6-Bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone
CID 22620584
[4-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]phenyl]-phenylmethanone
CID 85948622
10,26-Dichloro-7,13,23,29-tetraoxa-9,11,25,27,35,40-hexazaheptacyclo[28.2.2.23,6.214,17.219,22.18,12.124,28]dotetraconta-1(32),3(42),4,6(41),8(40),9,11,14(39),15,17(38),19,21,24,26,28(35),30,33,36-octadecaene-2,18-dione
CID 135017087

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 73355294) is (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Oc3nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)nc(Oc4ccc(/C=C/C(=O)c5ccc(OC)c(OC)c5)cc4)n3)cc2)cc1OC.
What is the InChIKey of (E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is KSGOIKFHUWDPGR-FLHPZXMHSA-N. The full InChI is InChI=1S/C54H45N3O12/c1-61-46-28-16-37(31-49(46)64-4)43(58)25-13-34-7-19-40(20-8-34)67-52-55-53(68-41-21-9-35(10-22-41)14-26-44(59)38-17-29-47(62-2)50(32-38)65-5)57-54(56-52)69-42-23-11-36(12-24-42)15-27-45(60)39-18-30-48(63-3)51(33-39)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-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-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-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73355294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).