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

C15H12ClNO5 — CID 832933

IUPAC(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClNO5/c1-10-8-11(16)2-7-14(10)21-9-15(18)22-13-5-3-12(4-6-13)17(19)20/h2-8H,9H2,1H3
InChIKeyLNZPMAXBJUZASG-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.54
Rot. Bonds5

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

(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 832933) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID832933
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClNO5/c1-10-8-11(16)2-7-14(10)21-9-15(18)22-13-5-3-12(4-6-13)17(19)20/h2-8H,9H2,1H3
InChIKeyLNZPMAXBJUZASG-UHFFFAOYSA-N
XLogP3.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.54
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-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 720864
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 17342420
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8867891
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate (CID 832933) is (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is LNZPMAXBJUZASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-10-8-11(16)2-7-14(10)21-9-15(18)22-13-5-3-12(4-6-13)17(19)20/h2-8H,9H2,1H3.
What are the key properties of (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate?
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 321.72 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 832933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).