methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate

C12H13ClO4 — CID 174270633

IUPACmethyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
SMILESCOC(=O)C(Cl)c1ccc(OCC(C)=O)cc1
InChIInChI=1S/C12H13ClO4/c1-8(14)7-17-10-5-3-9(4-6-10)11(13)12(15)16-2/h3-6,11H,7H2,1-2H3
InChIKeySHQHHBIHMNQZGA-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.11
Rot. Bonds5

About methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate

methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate (PubChem CID 174270633) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
PubChem CID174270633
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Namemethyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
SMILESCOC(=O)C(Cl)c1ccc(OCC(C)=O)cc1
InChIInChI=1S/C12H13ClO4/c1-8(14)7-17-10-5-3-9(4-6-10)11(13)12(15)16-2/h3-6,11H,7H2,1-2H3
InChIKeySHQHHBIHMNQZGA-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-hydroxy-2-[4-(2-oxopropoxy)phenyl]acetate
CID 67575819
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
2-[4-(2-oxopropoxy)phenyl]propanedioic acid
CID 67574967
methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
CID 115525358
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
2-chloro-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 112512422
1-(4-ethylphenoxy)propan-2-one
CID 21325379
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
CID 67721650
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
1-(4-iodo-3-methoxyphenoxy)propan-2-one
CID 59267144

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate?
The IUPAC name of methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate (CID 174270633) is methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate?
The canonical SMILES for methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate is COC(=O)C(Cl)c1ccc(OCC(C)=O)cc1.
What is the InChIKey of methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate?
The InChIKey is SHQHHBIHMNQZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-8(14)7-17-10-5-3-9(4-6-10)11(13)12(15)16-2/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate?
methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate has a molecular weight of 256.68 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate is sourced from PubChem (CID 174270633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).