methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate

C18H15ClO5 — CID 86760570

IUPACmethyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(Cl)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H15ClO5/c1-23-17(21)14-9-7-13(8-10-14)16(20)15(19)18(22)24-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
InChIKeyVSXUSYYMZCBZLM-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.01
Rot. Bonds6

About methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate

methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate (PubChem CID 86760570) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
PubChem CID86760570
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Namemethyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(Cl)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H15ClO5/c1-23-17(21)14-9-7-13(8-10-14)16(20)15(19)18(22)24-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
InChIKeyVSXUSYYMZCBZLM-UHFFFAOYSA-N
XLogP3.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
benzyl 2-chloro-3-oxobutanoate
CID 10922235
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl propanoate;methyl benzoate
CID 70307580
methyl 4-(2-chloro-2-phenylacetyl)benzoate
CID 146011085
2-chloro-3-oxo-3-phenyl-N-phenylmethoxypropanamide
CID 10380279
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate?
The IUPAC name of methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate (CID 86760570) is methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate.
What is the SMILES notation for methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate?
The canonical SMILES for methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate is COC(=O)c1ccc(C(=O)C(Cl)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate?
The InChIKey is VSXUSYYMZCBZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-23-17(21)14-9-7-13(8-10-14)16(20)15(19)18(22)24-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3.
What are the key properties of methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate?
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate has a molecular weight of 346.77 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate is sourced from PubChem (CID 86760570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).