methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate

C21H16BrCl2F3N2O5 — CID 88969963

IUPACmethyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H16BrCl2F3N2O5/c1-32-10-29(19(31)33-2)18(30)15-4-3-11(5-16(15)22)17-9-20(34-28-17,21(25,26)27)12-6-13(23)8-14(24)7-12/h3-8H,9-10H2,1-2H3
InChIKeyNDEIOKXHYJFKIB-UHFFFAOYSA-N
MW584.17 g/mol
LogP6.15
Rot. Bonds5

About methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate

methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate (PubChem CID 88969963) has the molecular formula C21H16BrCl2F3N2O5 and a molecular weight of 584.17 g/mol. Its IUPAC name is methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate
PubChem CID88969963
Molecular FormulaC21H16BrCl2F3N2O5
Molecular Weight584.17 g/mol
Exact Mass581.96
IUPAC Namemethyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H16BrCl2F3N2O5/c1-32-10-29(19(31)33-2)18(30)15-4-3-11(5-16(15)22)17-9-20(34-28-17,21(25,26)27)12-6-13(23)8-14(24)7-12/h3-8H,9-10H2,1-2H3
InChIKeyNDEIOKXHYJFKIB-UHFFFAOYSA-N
XLogP6.15
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.17
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate?
The IUPAC name of methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate (CID 88969963) is methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate.
What is the SMILES notation for methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate?
The canonical SMILES for methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate is COCN(C(=O)OC)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate?
The InChIKey is NDEIOKXHYJFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2F3N2O5/c1-32-10-29(19(31)33-2)18(30)15-4-3-11(5-16(15)22)17-9-20(34-28-17,21(25,26)27)12-6-13(23)8-14(24)7-12/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate?
methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate has a molecular weight of 584.17 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]-N-(methoxymethyl)carbamate is sourced from PubChem (CID 88969963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).