2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate

C17H16Cl2N2O5 — CID 7261704

IUPAC2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O5/c1-20(2)14-5-3-11(9-15(14)21(23)24)17(22)26-8-7-25-16-6-4-12(18)10-13(16)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUYDFVNZOLQNJDL-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.20
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate

2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261704) has the molecular formula C17H16Cl2N2O5 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261704
Molecular FormulaC17H16Cl2N2O5
Molecular Weight399.23 g/mol
Exact Mass398.04
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16Cl2N2O5/c1-20(2)14-5-3-11(9-15(14)21(23)24)17(22)26-8-7-25-16-6-4-12(18)10-13(16)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUYDFVNZOLQNJDL-UHFFFAOYSA-N
XLogP4.20
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261686
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
CID 7233780
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
CID 7700870
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate (CID 7261704) is 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is UYDFVNZOLQNJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5/c1-20(2)14-5-3-11(9-15(14)21(23)24)17(22)26-8-7-25-16-6-4-12(18)10-13(16)19/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate?
2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 399.23 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).