2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone

C16H13Cl2NO4 — CID 162090290

IUPAC2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2NO4/c1-2-23-16-6-4-11(9-14(16)19(21)22)15(20)8-10-3-5-12(17)13(18)7-10/h3-7,9H,2,8H2,1H3
InChIKeyZDMYQQDZJJJYKB-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.73
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone

2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone (PubChem CID 162090290) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
PubChem CID162090290
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2NO4/c1-2-23-16-6-4-11(9-14(16)19(21)22)15(20)8-10-3-5-12(17)13(18)7-10/h3-7,9H,2,8H2,1H3
InChIKeyZDMYQQDZJJJYKB-UHFFFAOYSA-N
XLogP4.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.73
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

methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938
4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
CID 118878011
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
1-(4-chloro-2-nitrophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 63527874

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone (CID 162090290) is 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone is CCOc1ccc(C(=O)Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone?
The InChIKey is ZDMYQQDZJJJYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-2-23-16-6-4-11(9-14(16)19(21)22)15(20)8-10-3-5-12(17)13(18)7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone?
2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone has a molecular weight of 354.19 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 162090290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).