[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate

C39H36O6 — CID 67873372

IUPAC[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
SMILESC=CCc1cc(OC(C)=O)ccc1-c1cc(-c2ccc(OC(C)=O)cc2CC=C)cc(-c2ccc(OC(C)=O)cc2CC=C)c1
InChIInChI=1S/C39H36O6/c1-7-10-28-22-34(43-25(4)40)13-16-37(28)31-19-32(38-17-14-35(44-26(5)41)23-29(38)11-8-2)21-33(20-31)39-18-15-36(45-27(6)42)24-30(39)12-9-3/h7-9,13-24H,1-3,10-12H2,4-6H3
InChIKeyRJRBCWLLXZHECX-UHFFFAOYSA-N
MW600.71 g/mol
LogP8.65
Rot. Bonds12

About [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate

[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate (PubChem CID 67873372) has the molecular formula C39H36O6 and a molecular weight of 600.71 g/mol. Its IUPAC name is [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate.

Molecular Properties

Compound Name[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
PubChem CID67873372
Molecular FormulaC39H36O6
Molecular Weight600.71 g/mol
Exact Mass600.25
IUPAC Name[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
SMILESC=CCc1cc(OC(C)=O)ccc1-c1cc(-c2ccc(OC(C)=O)cc2CC=C)cc(-c2ccc(OC(C)=O)cc2CC=C)c1
InChIInChI=1S/C39H36O6/c1-7-10-28-22-34(43-25(4)40)13-16-37(28)31-19-32(38-17-14-35(44-26(5)41)23-29(38)11-8-2)21-33(20-31)39-18-15-36(45-27(6)42)24-30(39)12-9-3/h7-9,13-24H,1-3,10-12H2,4-6H3
InChIKeyRJRBCWLLXZHECX-UHFFFAOYSA-N
XLogP8.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
CID 166561353
(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
CID 165355215
[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
CID 102006253
[2-acetyloxy-3-(4-acetyloxy-2-prop-2-enylphenoxy)propyl] acetate
CID 91753025
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
CID 143570713
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
(3-bromo-4-ethenylphenyl) acetate
CID 151856352
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate?
The IUPAC name of [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate (CID 67873372) is [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate.
What is the SMILES notation for [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate?
The canonical SMILES for [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate is C=CCc1cc(OC(C)=O)ccc1-c1cc(-c2ccc(OC(C)=O)cc2CC=C)cc(-c2ccc(OC(C)=O)cc2CC=C)c1.
What is the InChIKey of [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate?
The InChIKey is RJRBCWLLXZHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O6/c1-7-10-28-22-34(43-25(4)40)13-16-37(28)31-19-32(38-17-14-35(44-26(5)41)23-29(38)11-8-2)21-33(20-31)39-18-15-36(45-27(6)42)24-30(39)12-9-3/h7-9,13-24H,1-3,10-12H2,4-6H3.
What are the key properties of [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate?
[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate has a molecular weight of 600.71 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate is sourced from PubChem (CID 67873372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).