(3-chlorophenyl) 2-(3-acetylphenoxy)acetate

C16H13ClO4 — CID 78777152

IUPAC(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClO4/c1-11(18)12-4-2-6-14(8-12)20-10-16(19)21-15-7-3-5-13(17)9-15/h2-9H,10H2,1H3
InChIKeyUJMPBJKYFOASEL-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.53
Rot. Bonds5

About (3-chlorophenyl) 2-(3-acetylphenoxy)acetate

(3-chlorophenyl) 2-(3-acetylphenoxy)acetate (PubChem CID 78777152) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is (3-chlorophenyl) 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
PubChem CID78777152
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClO4/c1-11(18)12-4-2-6-14(8-12)20-10-16(19)21-15-7-3-5-13(17)9-15/h2-9H,10H2,1H3
InChIKeyUJMPBJKYFOASEL-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
(3-acetylphenyl) 2-(2,4,5-trichlorophenoxy)acetate
CID 7924233
(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate
CID 88596489
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-acetylphenyl) carbonochloridate
CID 13097700

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-(3-acetylphenoxy)acetate?
The IUPAC name of (3-chlorophenyl) 2-(3-acetylphenoxy)acetate (CID 78777152) is (3-chlorophenyl) 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for (3-chlorophenyl) 2-(3-acetylphenoxy)acetate?
The canonical SMILES for (3-chlorophenyl) 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)Oc2cccc(Cl)c2)c1.
What is the InChIKey of (3-chlorophenyl) 2-(3-acetylphenoxy)acetate?
The InChIKey is UJMPBJKYFOASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-11(18)12-4-2-6-14(8-12)20-10-16(19)21-15-7-3-5-13(17)9-15/h2-9H,10H2,1H3.
What are the key properties of (3-chlorophenyl) 2-(3-acetylphenoxy)acetate?
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate has a molecular weight of 304.73 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 78777152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).