[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate

C25H28O7 — CID 46881061

IUPAC[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CC/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C25H28O7/c1-17(26)31-22-13-10-19(15-24(22)29-3)7-5-6-8-21(28)12-9-20-11-14-23(32-18(2)27)25(16-20)30-4/h6,8,10-11,13-16H,5,7,9,12H2,1-4H3/b8-6+
InChIKeyYJRWMEAIUXRIQX-SOFGYWHQSA-N
MW440.49 g/mol
LogP4.25
Rot. Bonds11

About [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate

[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate (PubChem CID 46881061) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate
PubChem CID46881061
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CC/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C25H28O7/c1-17(26)31-22-13-10-19(15-24(22)29-3)7-5-6-8-21(28)12-9-20-11-14-23(32-18(2)27)25(16-20)30-4/h6,8,10-11,13-16H,5,7,9,12H2,1-4H3/b8-6+
InChIKeyYJRWMEAIUXRIQX-SOFGYWHQSA-N
XLogP4.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate (CID 46881061) is [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate is COc1cc(CC/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate?
The InChIKey is YJRWMEAIUXRIQX-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H28O7/c1-17(26)31-22-13-10-19(15-24(22)29-3)7-5-6-8-21(28)12-9-20-11-14-23(32-18(2)27)25(16-20)30-4/h6,8,10-11,13-16H,5,7,9,12H2,1-4H3/b8-6+.
What are the key properties of [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate?
[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate has a molecular weight of 440.49 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 46881061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).