(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one

C10H9ClI2O2 — CID 166922003

IUPAC(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one
SMILESO=C(C(I)I)[C@H](O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClI2O2/c11-7-3-1-6(2-4-7)5-8(14)9(15)10(12)13/h1-4,8,10,14H,5H2/t8-/m1/s1
InChIKeyAXJZCYWTUZKUOQ-MRVPVSSYSA-N
MW450.44 g/mol
LogP3.01
Rot. Bonds4

About (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one

(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one (PubChem CID 166922003) has the molecular formula C10H9ClI2O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one.

Molecular Properties

Compound Name(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one
PubChem CID166922003
Molecular FormulaC10H9ClI2O2
Molecular Weight450.44 g/mol
Exact Mass449.84
IUPAC Name(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one
SMILESO=C(C(I)I)[C@H](O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClI2O2/c11-7-3-1-6(2-4-7)5-8(14)9(15)10(12)13/h1-4,8,10,14H,5H2/t8-/m1/s1
InChIKeyAXJZCYWTUZKUOQ-MRVPVSSYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.01
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)-3-(4-chlorophenyl)-2-iodopropanamide
CID 138478190
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
CID 54060479
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905407
4-(4-chlorophenyl)-3-hydroxybutanamide
CID 70557750
(4-chlorophenyl)methyl-trihydroxyphosphanium
CID 57315316
3-amino-4-(4-chlorophenyl)-2-hydroxybutanamide
CID 66719941
(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide
CID 175698892
2-(4-chlorophenyl)acetate
CID 5460378
(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl iodide
CID 143607004
(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
CID 90985190

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one?
The IUPAC name of (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one (CID 166922003) is (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one.
What is the SMILES notation for (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one?
The canonical SMILES for (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one is O=C(C(I)I)[C@H](O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one?
The InChIKey is AXJZCYWTUZKUOQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9ClI2O2/c11-7-3-1-6(2-4-7)5-8(14)9(15)10(12)13/h1-4,8,10,14H,5H2/t8-/m1/s1.
What are the key properties of (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one?
(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one has a molecular weight of 450.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one is sourced from PubChem (CID 166922003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).