4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide

C21H19Cl3N2O3 — CID 58182802

IUPAC4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)NC3CCCO3)cc2)=NO1
InChIInChI=1S/C21H19Cl3N2O3/c1-21(14-9-15(22)19(24)16(23)10-14)11-17(26-29-21)12-4-6-13(7-5-12)20(27)25-18-3-2-8-28-18/h4-7,9-10,18H,2-3,8,11H2,1H3,(H,25,27)
InChIKeyCJLXAFJXPZAUFE-UHFFFAOYSA-N
MW453.75 g/mol
LogP5.55
Rot. Bonds4

About 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide

4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide (PubChem CID 58182802) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide
PubChem CID58182802
Molecular FormulaC21H19Cl3N2O3
Molecular Weight453.75 g/mol
Exact Mass452.05
IUPAC Name4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)NC3CCCO3)cc2)=NO1
InChIInChI=1S/C21H19Cl3N2O3/c1-21(14-9-15(22)19(24)16(23)10-14)11-17(26-29-21)12-4-6-13(7-5-12)20(27)25-18-3-2-8-28-18/h4-7,9-10,18H,2-3,8,11H2,1H3,(H,25,27)
InChIKeyCJLXAFJXPZAUFE-UHFFFAOYSA-N
XLogP5.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide?
The IUPAC name of 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide (CID 58182802) is 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide.
What is the SMILES notation for 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide?
The canonical SMILES for 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)NC3CCCO3)cc2)=NO1.
What is the InChIKey of 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide?
The InChIKey is CJLXAFJXPZAUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3/c1-21(14-9-15(22)19(24)16(23)10-14)11-17(26-29-21)12-4-6-13(7-5-12)20(27)25-18-3-2-8-28-18/h4-7,9-10,18H,2-3,8,11H2,1H3,(H,25,27).
What are the key properties of 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide?
4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide has a molecular weight of 453.75 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide is sourced from PubChem (CID 58182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).