4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide

C22H20Cl2FN3O4 — CID 145352083

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
SMILESCCN1OCC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)C3)cc2C)C1=O
InChIInChI=1S/C22H20Cl2FN3O4/c1-3-28-22(30)18(10-31-28)26-21(29)14-5-4-12(6-11(14)2)17-9-19(32-27-17)13-7-15(23)20(25)16(24)8-13/h4-8,18-19H,3,9-10H2,1-2H3,(H,26,29)
InChIKeyIKGMCOHWYQSXPG-UHFFFAOYSA-N
MW480.32 g/mol
LogP4.20
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide

4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide (PubChem CID 145352083) has the molecular formula C22H20Cl2FN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
PubChem CID145352083
Molecular FormulaC22H20Cl2FN3O4
Molecular Weight480.32 g/mol
Exact Mass479.08
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
SMILESCCN1OCC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)C3)cc2C)C1=O
InChIInChI=1S/C22H20Cl2FN3O4/c1-3-28-22(30)18(10-31-28)26-21(29)14-5-4-12(6-11(14)2)17-9-19(32-27-17)13-7-15(23)20(25)16(24)8-13/h4-8,18-19H,3,9-10H2,1-2H3,(H,26,29)
InChIKeyIKGMCOHWYQSXPG-UHFFFAOYSA-N
XLogP4.20
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide (CID 145352083) is 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide is CCN1OCC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)C3)cc2C)C1=O.
What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide?
The InChIKey is IKGMCOHWYQSXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O4/c1-3-28-22(30)18(10-31-28)26-21(29)14-5-4-12(6-11(14)2)17-9-19(32-27-17)13-7-15(23)20(25)16(24)8-13/h4-8,18-19H,3,9-10H2,1-2H3,(H,26,29).
What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide?
4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide has a molecular weight of 480.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide is sourced from PubChem (CID 145352083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).