4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate

C29H27O3- — CID 144806756

IUPAC4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate
SMILESCC(C)(c1ccc([O-])cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3/p-1
InChIKeyWXYSZTISEJBRHW-UHFFFAOYSA-M
MW423.53 g/mol
LogP5.85
Rot. Bonds5

About 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate

4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate (PubChem CID 144806756) has the molecular formula C29H27O3- and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate.

Molecular Properties

Compound Name4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate
PubChem CID144806756
Molecular FormulaC29H27O3-
Molecular Weight423.53 g/mol
Exact Mass423.20
IUPAC Name4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate
SMILESCC(C)(c1ccc([O-])cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3/p-1
InChIKeyWXYSZTISEJBRHW-UHFFFAOYSA-M
XLogP5.85
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-Pentylphenol
CID 6643
Diethylstilbestrol
CID 448537
Bisphenol A
CID 6623
Dienestrol
CID 667476
4-tert-Butylphenol
CID 7393
Hexestrol
CID 192197
4-Tert-octylphenol
CID 8814
4,4'-Dihydroxybiphenyl
CID 7112
Bisphenol B
CID 66166
Bis(4-hydroxyphenyl)methane
CID 12111
4-Cumylphenol
CID 11742
Honokiol
CID 72303

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate?
The IUPAC name of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate (CID 144806756) is 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate.
What is the SMILES notation for 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate?
The canonical SMILES for 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate is CC(C)(c1ccc([O-])cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate?
The InChIKey is WXYSZTISEJBRHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3/p-1.
What are the key properties of 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate?
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate has a molecular weight of 423.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolate is sourced from PubChem (CID 144806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).