[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C21H22N2O6 — CID 7628392

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H22N2O6/c1-14-18(6-3-7-19(14)23(27)28)21(26)29-13-20(25)17-10-8-16(9-11-17)5-4-12-22-15(2)24/h3,6-11H,4-5,12-13H2,1-2H3,(H,22,24)
InChIKeyKPSXBDHUWKIABR-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.01
Rot. Bonds9

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 7628392) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID7628392
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C21H22N2O6/c1-14-18(6-3-7-19(14)23(27)28)21(26)29-13-20(25)17-10-8-16(9-11-17)5-4-12-22-15(2)24/h3,6-11H,4-5,12-13H2,1-2H3,(H,22,24)
InChIKeyKPSXBDHUWKIABR-UHFFFAOYSA-N
XLogP3.01
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 36822186
N-[3-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]propyl]acetamide
CID 7489071
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30765095

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 7628392) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is KPSXBDHUWKIABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14-18(6-3-7-19(14)23(27)28)21(26)29-13-20(25)17-10-8-16(9-11-17)5-4-12-22-15(2)24/h3,6-11H,4-5,12-13H2,1-2H3,(H,22,24).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 398.42 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7628392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).