(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate

C16H14ClNO5 — CID 8920644

IUPAC(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
SMILESCCc1cc(OC(=O)COc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClNO5/c1-2-11-9-12(7-8-13(11)17)23-16(19)10-22-15-6-4-3-5-14(15)18(20)21/h3-9H,2,10H2,1H3
InChIKeyWOEHTZZKYLPTSH-UHFFFAOYSA-N
MW335.74 g/mol
LogP3.80
Rot. Bonds6

About (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate

(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate (PubChem CID 8920644) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
PubChem CID8920644
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
SMILESCCc1cc(OC(=O)COc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClNO5/c1-2-11-9-12(7-8-13(11)17)23-16(19)10-22-15-6-4-3-5-14(15)18(20)21/h3-9H,2,10H2,1H3
InChIKeyWOEHTZZKYLPTSH-UHFFFAOYSA-N
XLogP3.80
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-iodophenyl) 2-(2-nitrophenoxy)acetate
CID 7924345
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
N-[(2-chlorophenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500531
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 62520470
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931158
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
2-(2,6-dichlorophenoxy)ethyl 2-(2-nitrophenoxy)acetate
CID 7789050
N-(2-chloro-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500579
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate?
The IUPAC name of (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate (CID 8920644) is (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate?
The canonical SMILES for (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate is CCc1cc(OC(=O)COc2ccccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate?
The InChIKey is WOEHTZZKYLPTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-2-11-9-12(7-8-13(11)17)23-16(19)10-22-15-6-4-3-5-14(15)18(20)21/h3-9H,2,10H2,1H3.
What are the key properties of (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate?
(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate has a molecular weight of 335.74 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 8920644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).