3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid

C47H45O10P — CID 153401413

IUPAC3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid
SMILESO=C(O)CCP(CCC(=O)O)(CCC(=O)O)(Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C47H45O10P/c48-38-18-10-34(11-19-38)46(35-12-20-39(49)21-13-35)32-6-8-33(9-7-32)47(36-14-22-40(50)23-15-36)37-16-24-41(25-17-37)57-58(29-26-43(51)52,30-27-44(53)54,31-28-45(55)56)42-4-2-1-3-5-42/h1-25,46-50H,26-31H2,(H,51,52)(H,53,54)(H,55,56)
InChIKeyXZZDGCODZNGGTR-UHFFFAOYSA-N
MW800.84 g/mol
LogP8.76
Rot. Bonds18

About 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid

3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid (PubChem CID 153401413) has the molecular formula C47H45O10P and a molecular weight of 800.84 g/mol. Its IUPAC name is 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid
PubChem CID153401413
Molecular FormulaC47H45O10P
Molecular Weight800.84 g/mol
Exact Mass800.28
IUPAC Name3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid
SMILESO=C(O)CCP(CCC(=O)O)(CCC(=O)O)(Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C47H45O10P/c48-38-18-10-34(11-19-38)46(35-12-20-39(49)21-13-35)32-6-8-33(9-7-32)47(36-14-22-40(50)23-15-36)37-16-24-41(25-17-37)57-58(29-26-43(51)52,30-27-44(53)54,31-28-45(55)56)42-4-2-1-3-5-42/h1-25,46-50H,26-31H2,(H,51,52)(H,53,54)(H,55,56)
InChIKeyXZZDGCODZNGGTR-UHFFFAOYSA-N
XLogP8.76
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 58.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxyphenyl)-[4-[(4-hydroxyphenyl)-[4-[tris(methoxymethyl)-phenyl-λ5-phosphanyl]oxyphenyl]methyl]phenyl]methyl]phenol
CID 153401593
3-[[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenoxy]-triphenyl-λ5-phosphanyl]propanoic acid
CID 153401583
4-[(4-hydroxyphenyl)-[4-[(4-hydroxyphenyl)-[4-[tris(4-methylphenyl)-phenyl-λ5-phosphanyl]oxyphenyl]methyl]phenyl]methyl]phenol
CID 153401513
4-[1,2-bis(4-hydroxyphenyl)-2-[4-(tetraphenyl-λ5-phosphanyl)oxyphenyl]ethyl]phenol
CID 153401590
2-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]acetic acid
CID 155797235
4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-2-enyl]phenoxy]butanoic acid
CID 90901535
3-chloropropanoic acid;phenol
CID 174770989
pentanedioic acid;phenol
CID 160999244
4-phenoxyphenol;propanoic acid
CID 67658817
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
CID 160633420
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
benzhydrylbenzene;2-sulfanylacetic acid
CID 87429481

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid?
The IUPAC name of 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid (CID 153401413) is 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid?
The canonical SMILES for 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid is O=C(O)CCP(CCC(=O)O)(CCC(=O)O)(Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid?
The InChIKey is XZZDGCODZNGGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45O10P/c48-38-18-10-34(11-19-38)46(35-12-20-39(49)21-13-35)32-6-8-33(9-7-32)47(36-14-22-40(50)23-15-36)37-16-24-41(25-17-37)57-58(29-26-43(51)52,30-27-44(53)54,31-28-45(55)56)42-4-2-1-3-5-42/h1-25,46-50H,26-31H2,(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid?
3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid has a molecular weight of 800.84 g/mol, XLogP of 8.76, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenoxy]-bis(2-carboxyethyl)-phenyl-λ5-phosphanyl]propanoic acid is sourced from PubChem (CID 153401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).