4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide

C19H17ClN4O5 — CID 46480608

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H17ClN4O5/c20-14-6-4-12(5-7-14)19-22-18(29-23-19)3-1-2-17(26)21-11-13-10-15(24(27)28)8-9-16(13)25/h4-10,25H,1-3,11H2,(H,21,26)
InChIKeyCDHGWGBJBORGJO-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.64
Rot. Bonds8

About 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide (PubChem CID 46480608) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide
PubChem CID46480608
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H17ClN4O5/c20-14-6-4-12(5-7-14)19-22-18(29-23-19)3-1-2-17(26)21-11-13-10-15(24(27)28)8-9-16(13)25/h4-10,25H,1-3,11H2,(H,21,26)
InChIKeyCDHGWGBJBORGJO-UHFFFAOYSA-N
XLogP3.64
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide (CID 46480608) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide is O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide?
The InChIKey is CDHGWGBJBORGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c20-14-6-4-12(5-7-14)19-22-18(29-23-19)3-1-2-17(26)21-11-13-10-15(24(27)28)8-9-16(13)25/h4-10,25H,1-3,11H2,(H,21,26).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide has a molecular weight of 416.82 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 46480608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).