(4-chlorophenyl) 2-oxopropanoate

C9H7ClO3 — CID 22420053

IUPAC(4-chlorophenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO3/c1-6(11)9(12)13-8-4-2-7(10)3-5-8/h2-5H,1H3
InChIKeyOPYXZMZBRZUOCD-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.83
Rot. Bonds2

About (4-chlorophenyl) 2-oxopropanoate

(4-chlorophenyl) 2-oxopropanoate (PubChem CID 22420053) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is (4-chlorophenyl) 2-oxopropanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-oxopropanoate
PubChem CID22420053
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name(4-chlorophenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO3/c1-6(11)9(12)13-8-4-2-7(10)3-5-8/h2-5H,1H3
InChIKeyOPYXZMZBRZUOCD-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate
CID 88728007
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
1-[(E)-but-2-en-2-yl]oxy-4-chlorobenzene
CID 143390143
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
(4-chlorophenyl) 2-methoxyacetate
CID 849221
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
(4-chlorophenyl) N-(2-methylprop-2-enoyl)carbamate
CID 59518611

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-oxopropanoate?
The IUPAC name of (4-chlorophenyl) 2-oxopropanoate (CID 22420053) is (4-chlorophenyl) 2-oxopropanoate.
What is the SMILES notation for (4-chlorophenyl) 2-oxopropanoate?
The canonical SMILES for (4-chlorophenyl) 2-oxopropanoate is CC(=O)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-oxopropanoate?
The InChIKey is OPYXZMZBRZUOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-6(11)9(12)13-8-4-2-7(10)3-5-8/h2-5H,1H3.
What are the key properties of (4-chlorophenyl) 2-oxopropanoate?
(4-chlorophenyl) 2-oxopropanoate has a molecular weight of 198.60 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-oxopropanoate is sourced from PubChem (CID 22420053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).