[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C21H24N2O5 — CID 7262054

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O5/c1-4-5-6-15-7-9-16(10-8-15)20(24)14-28-21(25)17-11-12-18(22(2)3)19(13-17)23(26)27/h7-13H,4-6,14H2,1-3H3
InChIKeyKIZWZTDWFLIYEP-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.04
Rot. Bonds9

About [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7262054) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7262054
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O5/c1-4-5-6-15-7-9-16(10-8-15)20(24)14-28-21(25)17-11-12-18(22(2)3)19(13-17)23(26)27/h7-13H,4-6,14H2,1-3H3
InChIKeyKIZWZTDWFLIYEP-UHFFFAOYSA-N
XLogP4.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.04
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-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7262054) is [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is CCCCc1ccc(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is KIZWZTDWFLIYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-5-6-15-7-9-16(10-8-15)20(24)14-28-21(25)17-11-12-18(22(2)3)19(13-17)23(26)27/h7-13H,4-6,14H2,1-3H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).