methyl 4-(2-chloro-2-phenylacetyl)benzoate

C16H13ClO3 — CID 146011085

IUPACmethyl 4-(2-chloro-2-phenylacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(Cl)c2ccccc2)cc1
InChIInChI=1S/C16H13ClO3/c1-20-16(19)13-9-7-12(8-10-13)15(18)14(17)11-5-3-2-4-6-11/h2-10,14H,1H3
InChIKeyAAQCGYJHCCXRDG-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.64
Rot. Bonds4

About methyl 4-(2-chloro-2-phenylacetyl)benzoate

methyl 4-(2-chloro-2-phenylacetyl)benzoate (PubChem CID 146011085) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is methyl 4-(2-chloro-2-phenylacetyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-2-phenylacetyl)benzoate
PubChem CID146011085
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Namemethyl 4-(2-chloro-2-phenylacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(Cl)c2ccccc2)cc1
InChIInChI=1S/C16H13ClO3/c1-20-16(19)13-9-7-12(8-10-13)15(18)14(17)11-5-3-2-4-6-11/h2-10,14H,1H3
InChIKeyAAQCGYJHCCXRDG-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
2-chloro-1-(4-ethenylphenyl)-2-phenylethanone
CID 146008003
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
ethane;methoxymethane;methyl benzoate
CID 90999424
2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
methyl 4-(2,2-dimethoxyacetyl)benzoate
CID 22033777
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-2-phenylacetyl)benzoate?
The IUPAC name of methyl 4-(2-chloro-2-phenylacetyl)benzoate (CID 146011085) is methyl 4-(2-chloro-2-phenylacetyl)benzoate.
What is the SMILES notation for methyl 4-(2-chloro-2-phenylacetyl)benzoate?
The canonical SMILES for methyl 4-(2-chloro-2-phenylacetyl)benzoate is COC(=O)c1ccc(C(=O)C(Cl)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-chloro-2-phenylacetyl)benzoate?
The InChIKey is AAQCGYJHCCXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-20-16(19)13-9-7-12(8-10-13)15(18)14(17)11-5-3-2-4-6-11/h2-10,14H,1H3.
What are the key properties of methyl 4-(2-chloro-2-phenylacetyl)benzoate?
methyl 4-(2-chloro-2-phenylacetyl)benzoate has a molecular weight of 288.73 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-2-phenylacetyl)benzoate is sourced from PubChem (CID 146011085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).