(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one

C22H19BrO3 — CID 72945069

IUPAC(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one
SMILESO=C(c1ccc(Br)cc1)C([C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H19BrO3/c23-18-13-11-17(12-14-18)22(26)19(20(24)15-7-3-1-4-8-15)21(25)16-9-5-2-6-10-16/h1-14,19-21,24-25H/t20-,21-/m0/s1
InChIKeyCKAXPHFOFUPNHF-SFTDATJTSA-N
MW411.30 g/mol
LogP4.72
Rot. Bonds6

About (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one

(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one (PubChem CID 72945069) has the molecular formula C22H19BrO3 and a molecular weight of 411.30 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one
PubChem CID72945069
Molecular FormulaC22H19BrO3
Molecular Weight411.30 g/mol
Exact Mass410.05
IUPAC Name(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one
SMILESO=C(c1ccc(Br)cc1)C([C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C22H19BrO3/c23-18-13-11-17(12-14-18)22(26)19(20(24)15-7-3-1-4-8-15)21(25)16-9-5-2-6-10-16/h1-14,19-21,24-25H/t20-,21-/m0/s1
InChIKeyCKAXPHFOFUPNHF-SFTDATJTSA-N
XLogP4.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one (CID 72945069) is (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one is O=C(c1ccc(Br)cc1)C([C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one?
The InChIKey is CKAXPHFOFUPNHF-SFTDATJTSA-N. The full InChI is InChI=1S/C22H19BrO3/c23-18-13-11-17(12-14-18)22(26)19(20(24)15-7-3-1-4-8-15)21(25)16-9-5-2-6-10-16/h1-14,19-21,24-25H/t20-,21-/m0/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one?
(3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one has a molecular weight of 411.30 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3-phenylpropan-1-one is sourced from PubChem (CID 72945069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).