(2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate

C17H15ClO4 — CID 968997

IUPAC(2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C17H15ClO4/c1-11-9-13(18)7-8-15(11)21-10-17(20)22-16-6-4-3-5-14(16)12(2)19/h3-9H,10H2,1-2H3
InChIKeyFEFQSVMGROHMQN-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.84
Rot. Bonds5

About (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate

(2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 968997) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID968997
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C17H15ClO4/c1-11-9-13(18)7-8-15(11)21-10-17(20)22-16-6-4-3-5-14(16)12(2)19/h3-9H,10H2,1-2H3
InChIKeyFEFQSVMGROHMQN-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate (CID 968997) is (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate is CC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is FEFQSVMGROHMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-11-9-13(18)7-8-15(11)21-10-17(20)22-16-6-4-3-5-14(16)12(2)19/h3-9H,10H2,1-2H3.
What are the key properties of (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
(2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 318.76 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 968997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).