3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate

C26H28O9 — CID 162915010

IUPAC3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
SMILESCOc1cc(C=CCOC(C)=O)ccc1Oc1cc(C=CCOC(C)=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C26H28O9/c1-17(27)32-12-6-8-20-10-11-22(23(14-20)30-4)35-25-16-21(9-7-13-33-18(2)28)15-24(31-5)26(25)34-19(3)29/h6-11,14-16H,12-13H2,1-5H3
InChIKeyXNSOIXLZHQWGFS-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.57
Rot. Bonds11

About 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate

3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate (PubChem CID 162915010) has the molecular formula C26H28O9 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate.

Molecular Properties

Compound Name3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
PubChem CID162915010
Molecular FormulaC26H28O9
Molecular Weight484.50 g/mol
Exact Mass484.17
IUPAC Name3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
SMILESCOc1cc(C=CCOC(C)=O)ccc1Oc1cc(C=CCOC(C)=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C26H28O9/c1-17(27)32-12-6-8-20-10-11-22(23(14-20)30-4)35-25-16-21(9-7-13-33-18(2)28)15-24(31-5)26(25)34-19(3)29/h6-11,14-16H,12-13H2,1-5H3
InChIKeyXNSOIXLZHQWGFS-UHFFFAOYSA-N
XLogP4.57
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
CID 163044614
3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956
[2,6-dimethoxy-4-[(E)-3-(2-methoxyphenoxy)prop-1-enyl]phenyl] acetate
CID 13436223
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
CID 169462842
[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 67641259
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
CID 101073259
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate?
The IUPAC name of 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate (CID 162915010) is 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate.
What is the SMILES notation for 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate?
The canonical SMILES for 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate is COc1cc(C=CCOC(C)=O)ccc1Oc1cc(C=CCOC(C)=O)cc(OC)c1OC(C)=O.
What is the InChIKey of 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate?
The InChIKey is XNSOIXLZHQWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O9/c1-17(27)32-12-6-8-20-10-11-22(23(14-20)30-4)35-25-16-21(9-7-13-33-18(2)28)15-24(31-5)26(25)34-19(3)29/h6-11,14-16H,12-13H2,1-5H3.
What are the key properties of 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate?
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate has a molecular weight of 484.50 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate is sourced from PubChem (CID 162915010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).