3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid

C21H17BrO3 — CID 3054481

IUPAC3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(O)(c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17BrO3/c22-19-12-10-18(11-13-19)21(25,14-20(23)24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24)
InChIKeyDRKSGJTYKCYHCR-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.83
Rot. Bonds5

About 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid

3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid (PubChem CID 3054481) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid
PubChem CID3054481
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(O)(c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17BrO3/c22-19-12-10-18(11-13-19)21(25,14-20(23)24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24)
InChIKeyDRKSGJTYKCYHCR-UHFFFAOYSA-N
XLogP4.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid (CID 3054481) is 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(O)(c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid?
The InChIKey is DRKSGJTYKCYHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-19-12-10-18(11-13-19)21(25,14-20(23)24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,24).
What are the key properties of 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid?
3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid has a molecular weight of 397.27 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-hydroxy-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 3054481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).