(3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one

C17H16BrNO2 — CID 124619379

IUPAC(3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one
SMILESO=C(C[C@@H](O)c1ccccc1)N1Cc2cccc(Br)c2C1
InChIInChI=1S/C17H16BrNO2/c18-15-8-4-7-13-10-19(11-14(13)15)17(21)9-16(20)12-5-2-1-3-6-12/h1-8,16,20H,9-11H2/t16-/m1/s1
InChIKeyKETJRBLXYKMJNU-MRXNPFEDSA-N
MW346.22 g/mol
LogP3.41
Rot. Bonds3

About (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one

(3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one (PubChem CID 124619379) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one
PubChem CID124619379
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one
SMILESO=C(C[C@@H](O)c1ccccc1)N1Cc2cccc(Br)c2C1
InChIInChI=1S/C17H16BrNO2/c18-15-8-4-7-13-10-19(11-14(13)15)17(21)9-16(20)12-5-2-1-3-6-12/h1-8,16,20H,9-11H2/t16-/m1/s1
InChIKeyKETJRBLXYKMJNU-MRXNPFEDSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one?
The IUPAC name of (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one (CID 124619379) is (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one?
The canonical SMILES for (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one is O=C(C[C@@H](O)c1ccccc1)N1Cc2cccc(Br)c2C1.
What is the InChIKey of (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one?
The InChIKey is KETJRBLXYKMJNU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-8-4-7-13-10-19(11-14(13)15)17(21)9-16(20)12-5-2-1-3-6-12/h1-8,16,20H,9-11H2/t16-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one?
(3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one has a molecular weight of 346.22 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-1,3-dihydroisoindol-2-yl)-3-hydroxy-3-phenylpropan-1-one is sourced from PubChem (CID 124619379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).