2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole

C18H13ClN4O4 — CID 24789316

IUPAC2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole
SMILESCC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C18H13ClN4O4/c1-18(17-21-20-16(26-17)12-5-2-6-13(19)8-12)10-15(22-27-18)11-4-3-7-14(9-11)23(24)25/h2-9H,10H2,1H3
InChIKeyPTHPXKRBFVZEEA-UHFFFAOYSA-N
MW384.78 g/mol
LogP4.34
Rot. Bonds4

About 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole (PubChem CID 24789316) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole
PubChem CID24789316
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole
SMILESCC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C18H13ClN4O4/c1-18(17-21-20-16(26-17)12-5-2-6-13(19)8-12)10-15(22-27-18)11-4-3-7-14(9-11)23(24)25/h2-9H,10H2,1H3
InChIKeyPTHPXKRBFVZEEA-UHFFFAOYSA-N
XLogP4.34
TPSA103.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
2-chloro-5-(3-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 114770919
(5R)-5-ethenyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 122208756
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide
CID 16746099
3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
CID 59407447

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole (CID 24789316) is 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole is CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is PTHPXKRBFVZEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c1-18(17-21-20-16(26-17)12-5-2-6-13(19)8-12)10-15(22-27-18)11-4-3-7-14(9-11)23(24)25/h2-9H,10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 384.78 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 24789316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).