3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid

C41H37O5P — CID 153401583

IUPAC3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(OP(CCC(=O)O)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H37O5P/c1-41(31-17-23-34(42)24-18-31,32-19-25-35(43)26-20-32)33-21-27-36(28-22-33)46-47(30-29-40(44)45,37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-28,42-43H,29-30H2,1H3,(H,44,45)
InChIKeyYCXXZGYKZGMAAH-UHFFFAOYSA-N
MW640.72 g/mol
LogP7.75
Rot. Bonds11

About 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid

3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid (PubChem CID 153401583) has the molecular formula C41H37O5P and a molecular weight of 640.72 g/mol. Its IUPAC name is 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid
PubChem CID153401583
Molecular FormulaC41H37O5P
Molecular Weight640.72 g/mol
Exact Mass640.24
IUPAC Name3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(OP(CCC(=O)O)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H37O5P/c1-41(31-17-23-34(42)24-18-31,32-19-25-35(43)26-20-32)33-21-27-36(28-22-33)46-47(30-29-40(44)45,37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-28,42-43H,29-30H2,1H3,(H,44,45)
InChIKeyYCXXZGYKZGMAAH-UHFFFAOYSA-N
XLogP7.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid
CID 153401413
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl]oxidanium
CID 144946665
5,5,5-trifluoro-4,4-bis(4-hydroxyphenyl)pentanoic acid
CID 138465689
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] acetate
CID 59036912
4-phenoxyphenol;propanoic acid
CID 67658817

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid?
The IUPAC name of 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid (CID 153401583) is 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid?
The canonical SMILES for 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(OP(CCC(=O)O)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid?
The InChIKey is YCXXZGYKZGMAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37O5P/c1-41(31-17-23-34(42)24-18-31,32-19-25-35(43)26-20-32)33-21-27-36(28-22-33)46-47(30-29-40(44)45,37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-28,42-43H,29-30H2,1H3,(H,44,45).
What are the key properties of 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid?
3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid has a molecular weight of 640.72 g/mol, XLogP of 7.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid is sourced from PubChem (CID 153401583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).