(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one

C18H19IO2 — CID 102014027

IUPAC(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one
SMILESC[C@H](CI)[C@@H](C(=O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19IO2/c1-13(12-19)16(17(20)14-8-4-2-5-9-14)18(21)15-10-6-3-7-11-15/h2-11,13,16-17,20H,12H2,1H3/t13-,16-,17+/m1/s1
InChIKeyREVGQQNGFJXOLI-XYPHTWIQSA-N
MW394.25 g/mol
LogP4.29
Rot. Bonds6

About (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one

(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one (PubChem CID 102014027) has the molecular formula C18H19IO2 and a molecular weight of 394.25 g/mol. Its IUPAC name is (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one
PubChem CID102014027
Molecular FormulaC18H19IO2
Molecular Weight394.25 g/mol
Exact Mass394.04
IUPAC Name(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one
SMILESC[C@H](CI)[C@@H](C(=O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19IO2/c1-13(12-19)16(17(20)14-8-4-2-5-9-14)18(21)15-10-6-3-7-11-15/h2-11,13,16-17,20H,12H2,1H3/t13-,16-,17+/m1/s1
InChIKeyREVGQQNGFJXOLI-XYPHTWIQSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-hydroxy-2-iodo-1,3-diphenylpropan-1-one
CID 11360131
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
2-chloro-3-hydroxy-1,3-diphenylpropan-1-one
CID 12060204
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one
CID 23253184
(4-iodo-3-methylbutan-2-yl)benzene
CID 121265066
2-hydroxy-1,2-diphenylethanone
CID 159399559
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one?
The IUPAC name of (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one (CID 102014027) is (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one.
What is the SMILES notation for (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one?
The canonical SMILES for (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one is C[C@H](CI)[C@@H](C(=O)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one?
The InChIKey is REVGQQNGFJXOLI-XYPHTWIQSA-N. The full InChI is InChI=1S/C18H19IO2/c1-13(12-19)16(17(20)14-8-4-2-5-9-14)18(21)15-10-6-3-7-11-15/h2-11,13,16-17,20H,12H2,1H3/t13-,16-,17+/m1/s1.
What are the key properties of (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one?
(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one has a molecular weight of 394.25 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 102014027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).