(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate

C16H13ClO4 — CID 177426397

IUPAC(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
SMILESCOC(=O)C(OC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClO4/c1-20-16(19)14(11-7-3-2-4-8-11)21-15(18)12-9-5-6-10-13(12)17/h2-10,14H,1H3
InChIKeyTUPDEKXMRFJDBF-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.41
Rot. Bonds4

About (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate

(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate (PubChem CID 177426397) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
PubChem CID177426397
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
SMILESCOC(=O)C(OC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClO4/c1-20-16(19)14(11-7-3-2-4-8-11)21-15(18)12-9-5-6-10-13(12)17/h2-10,14H,1H3
InChIKeyTUPDEKXMRFJDBF-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
(2-oxo-1,2-diphenylethyl) 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3985169
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate?
The IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate (CID 177426397) is (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate.
What is the SMILES notation for (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate?
The canonical SMILES for (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate is COC(=O)C(OC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate?
The InChIKey is TUPDEKXMRFJDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-20-16(19)14(11-7-3-2-4-8-11)21-15(18)12-9-5-6-10-13(12)17/h2-10,14H,1H3.
What are the key properties of (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate?
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate has a molecular weight of 304.73 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate is sourced from PubChem (CID 177426397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).