methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate

C17H15ClO4 — CID 174325786

IUPACmethyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate
SMILESCOC(=O)C(Oc1ccccc1)C(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C17H15ClO4/c1-11-10-12(18)8-9-14(11)15(19)16(17(20)21-2)22-13-6-4-3-5-7-13/h3-10,16H,1-2H3
InChIKeyURLLMSXFRWKJPJ-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.45
Rot. Bonds5

About methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate

methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate (PubChem CID 174325786) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate
PubChem CID174325786
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namemethyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate
SMILESCOC(=O)C(Oc1ccccc1)C(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C17H15ClO4/c1-11-10-12(18)8-9-14(11)15(19)16(17(20)21-2)22-13-6-4-3-5-7-13/h3-10,16H,1-2H3
InChIKeyURLLMSXFRWKJPJ-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chlorophenoxy)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 174337942
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
methyl 3-(2,4-dichlorophenoxy)-2-phenoxypropanoate
CID 70632599
(2R)-N-(4-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 894853
(2R)-N-(5-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 879700
(2R)-2-amino-1-(4-methoxy-2-methylphenyl)-2-phenylethanone
CID 104891125
methyl 2-[4-[(4-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
CID 3428091
methyl 2-[[2-(4-chloro-2-methylphenyl)acetyl]amino]propanoate
CID 22104881
methyl (2R,3R)-3-[(4-chloro-2-methylbenzoyl)sulfamoyl]-2-methylbutanoate
CID 124849645
N-(4-chloro-2-methylphenyl)-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4051387

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate?
The IUPAC name of methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate (CID 174325786) is methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate.
What is the SMILES notation for methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate?
The canonical SMILES for methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate is COC(=O)C(Oc1ccccc1)C(=O)c1ccc(Cl)cc1C.
What is the InChIKey of methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate?
The InChIKey is URLLMSXFRWKJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-11-10-12(18)8-9-14(11)15(19)16(17(20)21-2)22-13-6-4-3-5-7-13/h3-10,16H,1-2H3.
What are the key properties of methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate?
methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate has a molecular weight of 318.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-methylphenyl)-3-oxo-2-phenoxypropanoate is sourced from PubChem (CID 174325786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).