N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide

C20H17Cl3N2O5 — CID 21327532

IUPACN-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N(CC1CCCO1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N2O5/c21-20(22,23)19(27)24(12-15-7-4-10-30-15)17-9-8-14(25(28)29)11-16(17)18(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2
InChIKeyMAOFFSPUTXFXHM-UHFFFAOYSA-N
MW471.72 g/mol
LogP4.71
Rot. Bonds6

About N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide

N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 21327532) has the molecular formula C20H17Cl3N2O5 and a molecular weight of 471.72 g/mol. Its IUPAC name is N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide
PubChem CID21327532
Molecular FormulaC20H17Cl3N2O5
Molecular Weight471.72 g/mol
Exact Mass470.02
IUPAC NameN-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N(CC1CCCO1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N2O5/c21-20(22,23)19(27)24(12-15-7-4-10-30-15)17-9-8-14(25(28)29)11-16(17)18(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2
InChIKeyMAOFFSPUTXFXHM-UHFFFAOYSA-N
XLogP4.71
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.72
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide (CID 21327532) is N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide is O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N(CC1CCCO1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MAOFFSPUTXFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N2O5/c21-20(22,23)19(27)24(12-15-7-4-10-30-15)17-9-8-14(25(28)29)11-16(17)18(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2.
What are the key properties of N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide?
N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 471.72 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-nitrophenyl)-2,2,2-trichloro-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 21327532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).