[4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate

C22H22O4 — CID 45269978

IUPAC[4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate
SMILESC=CCc1ccc(OC(C)=O)c(-c2ccc(OC(C)=O)c(CC=C)c2)c1
InChIInChI=1S/C22H22O4/c1-5-7-17-9-11-22(26-16(4)24)20(13-17)18-10-12-21(25-15(3)23)19(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3
InChIKeyXNFZWGDLKCJOLJ-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.66
Rot. Bonds7

About [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate

[4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate (PubChem CID 45269978) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate.

Molecular Properties

Compound Name[4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate
PubChem CID45269978
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate
SMILESC=CCc1ccc(OC(C)=O)c(-c2ccc(OC(C)=O)c(CC=C)c2)c1
InChIInChI=1S/C22H22O4/c1-5-7-17-9-11-22(26-16(4)24)20(13-17)18-10-12-21(25-15(3)23)19(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3
InChIKeyXNFZWGDLKCJOLJ-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate?
The IUPAC name of [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate (CID 45269978) is [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate.
What is the SMILES notation for [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate?
The canonical SMILES for [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate is C=CCc1ccc(OC(C)=O)c(-c2ccc(OC(C)=O)c(CC=C)c2)c1.
What is the InChIKey of [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate?
The InChIKey is XNFZWGDLKCJOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-5-7-17-9-11-22(26-16(4)24)20(13-17)18-10-12-21(25-15(3)23)19(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3.
What are the key properties of [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate?
[4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate has a molecular weight of 350.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate is sourced from PubChem (CID 45269978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).