2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide

C22H15ClN4O5 — CID 30330377

IUPAC2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc(COc2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H15ClN4O5/c23-18-12-14(27(29)30)10-11-16(18)21(28)24-19-9-5-4-8-17(19)22-25-20(26-32-22)13-31-15-6-2-1-3-7-15/h1-12H,13H2,(H,24,28)
InChIKeyLNCGVEFASWWFBI-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.13
Rot. Bonds7

About 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide

2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (PubChem CID 30330377) has the molecular formula C22H15ClN4O5 and a molecular weight of 450.84 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
PubChem CID30330377
Molecular FormulaC22H15ClN4O5
Molecular Weight450.84 g/mol
Exact Mass450.07
IUPAC Name2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc(COc2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H15ClN4O5/c23-18-12-14(27(29)30)10-11-16(18)21(28)24-19-9-5-4-8-17(19)22-25-20(26-32-22)13-31-15-6-2-1-3-7-15/h1-12H,13H2,(H,24,28)
InChIKeyLNCGVEFASWWFBI-UHFFFAOYSA-N
XLogP5.13
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
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-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30329032
4-chloro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30329541
5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 38900817
2,2,2-trichloro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30334549
2-chloro-5-nitro-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 30330382
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62715487
4-methyl-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]pentanamide
CID 30333454
2-(4-methoxyphenoxy)-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30331884
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (CID 30330377) is 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1nc(COc2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
The InChIKey is LNCGVEFASWWFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5/c23-18-12-14(27(29)30)10-11-16(18)21(28)24-19-9-5-4-8-17(19)22-25-20(26-32-22)13-31-15-6-2-1-3-7-15/h1-12H,13H2,(H,24,28).
What are the key properties of 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?
2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide has a molecular weight of 450.84 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 30330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).