methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate

C13H13ClO3 — CID 79977496

IUPACmethyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc(C2CC2)cc1
InChIInChI=1S/C13H13ClO3/c1-17-13(16)12(15)11(14)10-6-4-9(5-7-10)8-2-3-8/h4-8,11H,2-3H2,1H3
InChIKeyHDBJRYKKWWMDIB-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate

methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate (PubChem CID 79977496) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate
PubChem CID79977496
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namemethyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc(C2CC2)cc1
InChIInChI=1S/C13H13ClO3/c1-17-13(16)12(15)11(14)10-6-4-9(5-7-10)8-2-3-8/h4-8,11H,2-3H2,1H3
InChIKeyHDBJRYKKWWMDIB-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate
CID 115525605
2-chloro-2-(4-cyclopropylphenyl)acetamide
CID 79979887
methyl 2-chloro-2-(3-cyclopropylphenyl)acetate
CID 79979811
methyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117378927
methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate
CID 70501855
[4-[4-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 174634328
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
4-cyclobutyl-N-propan-2-ylbenzamide
CID 174282086
2-(cyclopropylmethylamino)-2-(4-cyclopropylphenyl)acetamide
CID 79983972
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate (CID 79977496) is methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate is COC(=O)C(=O)C(Cl)c1ccc(C2CC2)cc1.
What is the InChIKey of methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate?
The InChIKey is HDBJRYKKWWMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-17-13(16)12(15)11(14)10-6-4-9(5-7-10)8-2-3-8/h4-8,11H,2-3H2,1H3.
What are the key properties of methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate?
methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate has a molecular weight of 252.70 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate is sourced from PubChem (CID 79977496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).