1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

C18H16ClN3O4 — CID 92712557

IUPAC1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)O[C@@]1(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4/c1-11-4-7-14(10-16(11)22(24)25)18(3)21(12(2)23)20-17(26-18)13-5-8-15(19)9-6-13/h4-10H,1-3H3/t18-/m0/s1
InChIKeyQISHJGMDIPYTGE-SFHVURJKSA-N
MW373.80 g/mol
LogP3.97
Rot. Bonds3

About 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92712557) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92712557
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)O[C@@]1(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O4/c1-11-4-7-14(10-16(11)22(24)25)18(3)21(12(2)23)20-17(26-18)13-5-8-15(19)9-6-13/h4-10H,1-3H3/t18-/m0/s1
InChIKeyQISHJGMDIPYTGE-SFHVURJKSA-N
XLogP3.97
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(2R)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 92712558
N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide
CID 46284906
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
4-methyl-3-nitrophenol
CID 16271
2-(4-chlorophenyl)-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 60528308
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
CID 134628498
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 92712557) is 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(Cl)cc2)O[C@@]1(C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is QISHJGMDIPYTGE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-11-4-7-14(10-16(11)22(24)25)18(3)21(12(2)23)20-17(26-18)13-5-8-15(19)9-6-13/h4-10H,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 373.80 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92712557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).