N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide

C24H19ClN4O5 — CID 46284906

IUPACN-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide
SMILESCC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)OC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19ClN4O5/c1-15(30)28-24(2,17-9-13-19(14-10-17)29(32)33)34-23(27-28)20-5-3-4-6-21(20)26-22(31)16-7-11-18(25)12-8-16/h3-14H,1-2H3,(H,26,31)
InChIKeyJEYGPNUNBOLYRJ-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.91
Rot. Bonds5

About N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide

N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide (PubChem CID 46284906) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide
PubChem CID46284906
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC NameN-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide
SMILESCC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)OC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19ClN4O5/c1-15(30)28-24(2,17-9-13-19(14-10-17)29(32)33)34-23(27-28)20-5-3-4-6-21(20)26-22(31)16-7-11-18(25)12-8-16/h3-14H,1-2H3,(H,26,31)
InChIKeyJEYGPNUNBOLYRJ-UHFFFAOYSA-N
XLogP4.91
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide (CID 46284906) is N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide is CC(=O)N1N=C(c2ccccc2NC(=O)c2ccc(Cl)cc2)OC1(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide?
The InChIKey is JEYGPNUNBOLYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-15(30)28-24(2,17-9-13-19(14-10-17)29(32)33)34-23(27-28)20-5-3-4-6-21(20)26-22(31)16-7-11-18(25)12-8-16/h3-14H,1-2H3,(H,26,31).
What are the key properties of N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide?
N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide has a molecular weight of 478.89 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 46284906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).