(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one

C27H30O9 — CID 102029680

IUPAC(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCC3CO3)c(OC)c2)cc(OC)c1OCC1CO1
InChIInChI=1S/C27H30O9/c1-29-22-9-17(10-23(30-2)26(22)35-15-20-13-33-20)5-7-19(28)8-6-18-11-24(31-3)27(25(12-18)32-4)36-16-21-14-34-21/h5-12,20-21H,13-16H2,1-4H3/b7-5+,8-6+
InChIKeyUZYJMLKKKQSIQD-KQQUZDAGSA-N
MW498.53 g/mol
LogP3.57
Rot. Bonds14

About (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one (PubChem CID 102029680) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
PubChem CID102029680
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCC3CO3)c(OC)c2)cc(OC)c1OCC1CO1
InChIInChI=1S/C27H30O9/c1-29-22-9-17(10-23(30-2)26(22)35-15-20-13-33-20)5-7-19(28)8-6-18-11-24(31-3)27(25(12-18)32-4)36-16-21-14-34-21/h5-12,20-21H,13-16H2,1-4H3/b7-5+,8-6+
InChIKeyUZYJMLKKKQSIQD-KQQUZDAGSA-N
XLogP3.57
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
CID 139727215
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
2-[[4-[(E)-2-[4-(ethoxymethoxy)-3,5-dimethoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]methyl]oxirane
CID 145103096
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
2-[[2,6-dimethoxy-4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 118245779
(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 15986962
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]propyl 2,2-dimethylpropanoate
CID 170181346
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one (CID 102029680) is (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCC3CO3)c(OC)c2)cc(OC)c1OCC1CO1.
What is the InChIKey of (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one?
The InChIKey is UZYJMLKKKQSIQD-KQQUZDAGSA-N. The full InChI is InChI=1S/C27H30O9/c1-29-22-9-17(10-23(30-2)26(22)35-15-20-13-33-20)5-7-19(28)8-6-18-11-24(31-3)27(25(12-18)32-4)36-16-21-14-34-21/h5-12,20-21H,13-16H2,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one has a molecular weight of 498.53 g/mol, XLogP of 3.57, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 102029680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).