[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C21H20Cl2N2O5 — CID 23966023

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20Cl2N2O5/c22-15-6-7-16(17(23)12-15)20(26)13-30-21(27)14-5-8-18(19(11-14)25(28)29)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2
InChIKeyKIMOWOLGXGXFAD-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.32
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 23966023) has the molecular formula C21H20Cl2N2O5 and a molecular weight of 451.31 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID23966023
Molecular FormulaC21H20Cl2N2O5
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20Cl2N2O5/c22-15-6-7-16(17(23)12-15)20(26)13-30-21(27)14-5-8-18(19(11-14)25(28)29)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2
InChIKeyKIMOWOLGXGXFAD-UHFFFAOYSA-N
XLogP5.32
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857832
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 3472725
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 40784088

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 23966023) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is KIMOWOLGXGXFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5/c22-15-6-7-16(17(23)12-15)20(26)13-30-21(27)14-5-8-18(19(11-14)25(28)29)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 451.31 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 23966023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).