4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate

C40H42O8 — CID 139176333

IUPAC4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
SMILESCCOC(C)=O.CCOC(C)=O.Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C32H26O4.2C4H8O2/c33-27-13-5-23(6-14-27)31(24-7-15-28(34)16-8-24)21-1-2-22(4-3-21)32(25-9-17-29(35)18-10-25)26-11-19-30(36)20-12-26;2*1-3-6-4(2)5/h1-20,31-36H;2*3H2,1-2H3
InChIKeyAYOJDKRUMAYSSF-UHFFFAOYSA-N
MW650.77 g/mol
LogP8.01
Rot. Bonds8

About 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate

4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate (PubChem CID 139176333) has the molecular formula C40H42O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate.

Molecular Properties

Compound Name4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
PubChem CID139176333
Molecular FormulaC40H42O8
Molecular Weight650.77 g/mol
Exact Mass650.29
IUPAC Name4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
SMILESCCOC(C)=O.CCOC(C)=O.Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C32H26O4.2C4H8O2/c33-27-13-5-23(6-14-27)31(24-7-15-28(34)16-8-24)21-1-2-22(4-3-21)32(25-9-17-29(35)18-10-25)26-11-19-30(36)20-12-26;2*1-3-6-4(2)5/h1-20,31-36H;2*3H2,1-2H3
InChIKeyAYOJDKRUMAYSSF-UHFFFAOYSA-N
XLogP8.01
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
benzene-1,3-diol;ethyl acetate
CID 175540003
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
ethyl 2-[2-(4-hydroxyphenyl)propanoyloxy]-3-oxobutanoate
CID 21326470
ethyl (2S)-2-acetamido-2-(4-hydroxyphenyl)acetate
CID 93477748
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
cyclobut-3-ene-1,2-dione;ethyl acetate
CID 160724894

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate?
The IUPAC name of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate (CID 139176333) is 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate.
What is the SMILES notation for 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate?
The canonical SMILES for 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate is CCOC(C)=O.CCOC(C)=O.Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate?
The InChIKey is AYOJDKRUMAYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O4.2C4H8O2/c33-27-13-5-23(6-14-27)31(24-7-15-28(34)16-8-24)21-1-2-22(4-3-21)32(25-9-17-29(35)18-10-25)26-11-19-30(36)20-12-26;2*1-3-6-4(2)5/h1-20,31-36H;2*3H2,1-2H3.
What are the key properties of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate?
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate has a molecular weight of 650.77 g/mol, XLogP of 8.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate is sourced from PubChem (CID 139176333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).