4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid

C23H21BrO3 — CID 174442092

IUPAC4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid
SMILESCC(CCc1cccc(-c2ccc(-c3ccccc3)c(Br)c2)c1O)C(=O)O
InChIInChI=1S/C23H21BrO3/c1-15(23(26)27)10-11-17-8-5-9-20(22(17)25)18-12-13-19(21(24)14-18)16-6-3-2-4-7-16/h2-9,12-15,25H,10-11H2,1H3,(H,26,27)
InChIKeyAJNHFSQDIVFVQJ-UHFFFAOYSA-N
MW425.32 g/mol
LogP6.14
Rot. Bonds6

About 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid

4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid (PubChem CID 174442092) has the molecular formula C23H21BrO3 and a molecular weight of 425.32 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid
PubChem CID174442092
Molecular FormulaC23H21BrO3
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid
SMILESCC(CCc1cccc(-c2ccc(-c3ccccc3)c(Br)c2)c1O)C(=O)O
InChIInChI=1S/C23H21BrO3/c1-15(23(26)27)10-11-17-8-5-9-20(22(17)25)18-12-13-19(21(24)14-18)16-6-3-2-4-7-16/h2-9,12-15,25H,10-11H2,1H3,(H,26,27)
InChIKeyAJNHFSQDIVFVQJ-UHFFFAOYSA-N
XLogP6.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid?
The IUPAC name of 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid (CID 174442092) is 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid is CC(CCc1cccc(-c2ccc(-c3ccccc3)c(Br)c2)c1O)C(=O)O.
What is the InChIKey of 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid?
The InChIKey is AJNHFSQDIVFVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO3/c1-15(23(26)27)10-11-17-8-5-9-20(22(17)25)18-12-13-19(21(24)14-18)16-6-3-2-4-7-16/h2-9,12-15,25H,10-11H2,1H3,(H,26,27).
What are the key properties of 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid?
4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid has a molecular weight of 425.32 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid is sourced from PubChem (CID 174442092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).