2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid

C50H35ClO5 — CID 141192923

IUPAC2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1cc(Cl)c(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3O)cc2)c1-c1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C50H35ClO5/c51-44-30-43(42-14-5-7-16-46(42)56-31-47(54)55)48(36-23-19-34(20-24-36)39-11-8-12-40(52)29-39)50(38-27-21-35(22-28-38)41-13-4-6-15-45(41)53)49(44)37-25-17-33(18-26-37)32-9-2-1-3-10-32/h1-30,52-53H,31H2,(H,54,55)
InChIKeyUYZAGZCXMGMIRB-UHFFFAOYSA-N
MW751.28 g/mol
LogP12.88
Rot. Bonds10

About 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid

2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid (PubChem CID 141192923) has the molecular formula C50H35ClO5 and a molecular weight of 751.28 g/mol. Its IUPAC name is 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid
PubChem CID141192923
Molecular FormulaC50H35ClO5
Molecular Weight751.28 g/mol
Exact Mass750.22
IUPAC Name2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1cc(Cl)c(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3O)cc2)c1-c1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C50H35ClO5/c51-44-30-43(42-14-5-7-16-46(42)56-31-47(54)55)48(36-23-19-34(20-24-36)39-11-8-12-40(52)29-39)50(38-27-21-35(22-28-38)41-13-4-6-15-45(41)53)49(44)37-25-17-33(18-26-37)32-9-2-1-3-10-32/h1-30,52-53H,31H2,(H,54,55)
InChIKeyUYZAGZCXMGMIRB-UHFFFAOYSA-N
XLogP12.88
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 512.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid (CID 141192923) is 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid is O=C(O)COc1ccccc1-c1cc(Cl)c(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3O)cc2)c1-c1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid?
The InChIKey is UYZAGZCXMGMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35ClO5/c51-44-30-43(42-14-5-7-16-46(42)56-31-47(54)55)48(36-23-19-34(20-24-36)39-11-8-12-40(52)29-39)50(38-27-21-35(22-28-38)41-13-4-6-15-45(41)53)49(44)37-25-17-33(18-26-37)32-9-2-1-3-10-32/h1-30,52-53H,31H2,(H,54,55).
What are the key properties of 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid?
2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid has a molecular weight of 751.28 g/mol, XLogP of 12.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-3-[4-(2-hydroxyphenyl)phenyl]-2-[4-(3-hydroxyphenyl)phenyl]-4-(4-phenylphenyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 141192923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).