[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate

C28H24O5 — CID 139697360

IUPAC[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H24O5/c1-18(29)33-26-16-8-22(9-17-26)28(21-6-14-25(32)15-7-21)27(19-2-10-23(30)11-3-19)20-4-12-24(31)13-5-20/h2-17,27-28,30-32H,1H3
InChIKeyKTKPQJXFBLWNCL-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.69
Rot. Bonds6

About [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate

[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate (PubChem CID 139697360) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
PubChem CID139697360
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H24O5/c1-18(29)33-26-16-8-22(9-17-26)28(21-6-14-25(32)15-7-21)27(19-2-10-23(30)11-3-19)20-4-12-24(31)13-5-20/h2-17,27-28,30-32H,1H3
InChIKeyKTKPQJXFBLWNCL-UHFFFAOYSA-N
XLogP5.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] acetate
CID 59036912
dibutyltin;bis((4-hydroxyphenyl) acetate)
CID 67791458
[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214

Frequently Asked Questions

What is the IUPAC name of [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate?
The IUPAC name of [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate (CID 139697360) is [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate?
The canonical SMILES for [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate?
The InChIKey is KTKPQJXFBLWNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c1-18(29)33-26-16-8-22(9-17-26)28(21-6-14-25(32)15-7-21)27(19-2-10-23(30)11-3-19)20-4-12-24(31)13-5-20/h2-17,27-28,30-32H,1H3.
What are the key properties of [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate?
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate has a molecular weight of 440.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate is sourced from PubChem (CID 139697360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).