methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

C22H13BrCl2F3NO3 — CID 91524960

IUPACmethyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2cccc(Br)c12
InChIInChI=1S/C22H13BrCl2F3NO3/c1-31-20(30)16-6-5-14(15-3-2-4-17(23)19(15)16)18-10-21(32-29-18,22(26,27)28)11-7-12(24)9-13(25)8-11/h2-10,29H,1H3
InChIKeyHHDKHEUREUDTOP-UHFFFAOYSA-N
MW547.15 g/mol
LogP7.03
Rot. Bonds3

About methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 91524960) has the molecular formula C22H13BrCl2F3NO3 and a molecular weight of 547.15 g/mol. Its IUPAC name is methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID91524960
Molecular FormulaC22H13BrCl2F3NO3
Molecular Weight547.15 g/mol
Exact Mass544.94
IUPAC Namemethyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2cccc(Br)c12
InChIInChI=1S/C22H13BrCl2F3NO3/c1-31-20(30)16-6-5-14(15-3-2-4-17(23)19(15)16)18-10-21(32-29-18,22(26,27)28)11-7-12(24)9-13(25)8-11/h2-10,29H,1H3
InChIKeyHHDKHEUREUDTOP-UHFFFAOYSA-N
XLogP7.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.15
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 123923684
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-hydroxyethyl)naphthalene-1-carboxamide
CID 91213501
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate
CID 123709444
CID 160827295
CID 160827295
tert-butyl N-[3-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carbonyl]amino]propyl]-N-methylcarbamate
CID 91353368
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-3,3,3-trifluoro-2-(methoxyamino)prop-1-enyl]naphthalene-1-carboxamide
CID 123212445
3-(4-bromo-2,1,3-benzothiadiazol-7-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 123681771
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[(E)-2-(propan-2-yloxyamino)ethenyl]naphthalene-1-carboxamide
CID 123233227
5-(3,5-dichlorophenyl)-3-[4-(1,2,4-triazol-1-yl)naphthalen-1-yl]-5-(trifluoromethyl)-2H-1,2-oxazole
CID 123370225
4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-[1-(methylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 91281643
4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-methylsulfonylethyl)naphthalene-1-carboxamide
CID 90965577
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 91524960) is methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2cccc(Br)c12.
What is the InChIKey of methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is HHDKHEUREUDTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrCl2F3NO3/c1-31-20(30)16-6-5-14(15-3-2-4-17(23)19(15)16)18-10-21(32-29-18,22(26,27)28)11-7-12(24)9-13(25)8-11/h2-10,29H,1H3.
What are the key properties of methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 547.15 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 91524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).