2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide

C20H19ClN4O5 — CID 17382619

IUPAC2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)n2)cc1
InChIInChI=1S/C20H19ClN4O5/c1-12(2)24(20(26)16-9-6-14(25(27)28)10-17(16)21)11-18-22-19(23-30-18)13-4-7-15(29-3)8-5-13/h4-10,12H,11H2,1-3H3
InChIKeyJBKXULCOPMYEIJ-UHFFFAOYSA-N
MW430.85 g/mol
LogP4.36
Rot. Bonds7

About 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide

2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide (PubChem CID 17382619) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
PubChem CID17382619
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Name2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)n2)cc1
InChIInChI=1S/C20H19ClN4O5/c1-12(2)24(20(26)16-9-6-14(25(27)28)10-17(16)21)11-18-22-19(23-30-18)13-4-7-15(29-3)8-5-13/h4-10,12H,11H2,1-3H3
InChIKeyJBKXULCOPMYEIJ-UHFFFAOYSA-N
XLogP4.36
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.36
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

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 3164331
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
2-chloro-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 17020222
2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 8836750
2,3-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164402
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333
2,4-dichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 8835872
2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 2991324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide (CID 17382619) is 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide is COc1ccc(-c2noc(CN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)n2)cc1.
What is the InChIKey of 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is JBKXULCOPMYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-12(2)24(20(26)16-9-6-14(25(27)28)10-17(16)21)11-18-22-19(23-30-18)13-4-7-15(29-3)8-5-13/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide?
2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 430.85 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 17382619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).