2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol

C54H46O5 — CID 134371673

IUPAC2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)c(O)c(-c2ccccc2COCCCOCc2ccccc2-c2cc(O)cc(-c3ccc(-c4ccccc4)cc3)c2O)c1
InChIInChI=1S/C54H46O5/c1-37-31-49(42-25-21-40(22-26-42)38-13-4-2-5-14-38)53(56)51(32-37)47-19-10-8-17-44(47)35-58-29-12-30-59-36-45-18-9-11-20-48(45)52-34-46(55)33-50(54(52)57)43-27-23-41(24-28-43)39-15-6-3-7-16-39/h2-11,13-28,31-34,55-57H,12,29-30,35-36H2,1H3
InChIKeyZAAWWJNDKNFSSS-UHFFFAOYSA-N
MW774.96 g/mol
LogP13.24
Rot. Bonds14

About 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol

2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol (PubChem CID 134371673) has the molecular formula C54H46O5 and a molecular weight of 774.96 g/mol. Its IUPAC name is 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol
PubChem CID134371673
Molecular FormulaC54H46O5
Molecular Weight774.96 g/mol
Exact Mass774.33
IUPAC Name2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)c(O)c(-c2ccccc2COCCCOCc2ccccc2-c2cc(O)cc(-c3ccc(-c4ccccc4)cc3)c2O)c1
InChIInChI=1S/C54H46O5/c1-37-31-49(42-25-21-40(22-26-42)38-13-4-2-5-14-38)53(56)51(32-37)47-19-10-8-17-44(47)35-58-29-12-30-59-36-45-18-9-11-20-48(45)52-34-46(55)33-50(54(52)57)43-27-23-41(24-28-43)39-15-6-3-7-16-39/h2-11,13-28,31-34,55-57H,12,29-30,35-36H2,1H3
InChIKeyZAAWWJNDKNFSSS-UHFFFAOYSA-N
XLogP13.24
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 513.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol?
The IUPAC name of 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol (CID 134371673) is 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol.
What is the SMILES notation for 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol?
The canonical SMILES for 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol is Cc1cc(-c2ccc(-c3ccccc3)cc2)c(O)c(-c2ccccc2COCCCOCc2ccccc2-c2cc(O)cc(-c3ccc(-c4ccccc4)cc3)c2O)c1.
What is the InChIKey of 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol?
The InChIKey is ZAAWWJNDKNFSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46O5/c1-37-31-49(42-25-21-40(22-26-42)38-13-4-2-5-14-38)53(56)51(32-37)47-19-10-8-17-44(47)35-58-29-12-30-59-36-45-18-9-11-20-48(45)52-34-46(55)33-50(54(52)57)43-27-23-41(24-28-43)39-15-6-3-7-16-39/h2-11,13-28,31-34,55-57H,12,29-30,35-36H2,1H3.
What are the key properties of 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol?
2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol has a molecular weight of 774.96 g/mol, XLogP of 13.24, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenyl]methoxy]propoxymethyl]phenyl]-6-(4-phenylphenyl)benzene-1,4-diol is sourced from PubChem (CID 134371673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).