(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate

C21H14ClNO6 — CID 8881767

IUPAC(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClNO6/c22-18-12-16(23(26)27)8-11-19(18)29-20(24)13-28-17-9-6-15(7-10-17)21(25)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyGWPVAPYKYOFING-UHFFFAOYSA-N
MW411.80 g/mol
LogP4.46
Rot. Bonds7

About (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate

(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate (PubChem CID 8881767) has the molecular formula C21H14ClNO6 and a molecular weight of 411.80 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
PubChem CID8881767
Molecular FormulaC21H14ClNO6
Molecular Weight411.80 g/mol
Exact Mass411.05
IUPAC Name(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
SMILESO=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClNO6/c22-18-12-16(23(26)27)8-11-19(18)29-20(24)13-28-17-9-6-15(7-10-17)21(25)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyGWPVAPYKYOFING-UHFFFAOYSA-N
XLogP4.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
CID 8881641
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
CID 16551848
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
(4-benzoyl-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 19179774
(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate?
The IUPAC name of (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate (CID 8881767) is (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate is O=C(COc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate?
The InChIKey is GWPVAPYKYOFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO6/c22-18-12-16(23(26)27)8-11-19(18)29-20(24)13-28-17-9-6-15(7-10-17)21(25)14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate?
(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate has a molecular weight of 411.80 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 8881767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).