[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate

C17H15ClO4 — CID 100965071

IUPAC[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
SMILESCOC(=O)[C@H](Cl)[C@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15ClO4/c1-21-17(20)14(18)15(12-8-4-2-5-9-12)22-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m1/s1
InChIKeyOBGSWJKZMMMUFN-HUUCEWRRSA-N
MW318.76 g/mol
LogP3.37
Rot. Bonds5

About [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate

[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate (PubChem CID 100965071) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
PubChem CID100965071
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
SMILESCOC(=O)[C@H](Cl)[C@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15ClO4/c1-21-17(20)14(18)15(12-8-4-2-5-9-12)22-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m1/s1
InChIKeyOBGSWJKZMMMUFN-HUUCEWRRSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
methyl 2-chloro-3-phenylbutanoate
CID 62225465
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
methyl 4-(2-chloro-2-phenylacetyl)benzoate
CID 146011085
1-phenylethyl benzoate
CID 174857426
[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate
CID 7037553
[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
CID 154721488

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate?
The IUPAC name of [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate (CID 100965071) is [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate.
What is the SMILES notation for [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate?
The canonical SMILES for [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate is COC(=O)[C@H](Cl)[C@H](OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate?
The InChIKey is OBGSWJKZMMMUFN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-17(20)14(18)15(12-8-4-2-5-9-12)22-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m1/s1.
What are the key properties of [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate?
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate has a molecular weight of 318.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate is sourced from PubChem (CID 100965071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).