2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone

C14H9Cl2NO4 — CID 60623975

IUPAC2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
SMILESO=C(COc1cc(Cl)cc(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Cl2NO4/c15-10-5-11(16)7-13(6-10)21-8-14(18)9-1-3-12(4-2-9)17(19)20/h1-7H,8H2
InChIKeyIQGCMPYHXDNUPA-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.16
Rot. Bonds5

About 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone

2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone (PubChem CID 60623975) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
PubChem CID60623975
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
SMILESO=C(COc1cc(Cl)cc(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Cl2NO4/c15-10-5-11(16)7-13(6-10)21-8-14(18)9-1-3-12(4-2-9)17(19)20/h1-7H,8H2
InChIKeyIQGCMPYHXDNUPA-UHFFFAOYSA-N
XLogP4.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
1-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625571
2-(3,5-dichlorophenoxy)-1-(4-propylphenyl)ethanone
CID 60623922
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
CID 15508514
[4-[2-(4-nitrophenoxy)acetyl]phenyl]urea
CID 32580686
2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
CID 103588983
2-(2-chloro-6-fluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 83052615
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone (CID 60623975) is 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone is O=C(COc1cc(Cl)cc(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone?
The InChIKey is IQGCMPYHXDNUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-10-5-11(16)7-13(6-10)21-8-14(18)9-1-3-12(4-2-9)17(19)20/h1-7H,8H2.
What are the key properties of 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone?
2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone has a molecular weight of 326.14 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 60623975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).