4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

C39H40Cl4N2O6 — CID 158222560

About 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 158222560) has the molecular formula C39H40Cl4N2O6 and a molecular weight of 774.57 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
• PubChem CID: 158222560
• Molecular Formula: C39H40Cl4N2O6
• Molecular Weight: 774.57 g/mol
• Exact Mass: 772.16
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
• SMILES: C.C.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)cc1C.Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1C(=O)O
• InChI: InChI=1S/C19H17Cl2NO3.C18H15Cl2NO3.2CH4/c1-11-6-12(4-5-16(11)18(23)24-3)17-10-19(2,25-22-17)13-7-14(20)9-15(21)8-13;1-10-5-11(3-4-15(10)17(22)23)16-9-18(2,24-21-16)12-6-13(19)8-14(20)7-12;;/h4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23);2*1H4
• InChIKey: GDKMJLXGHMSEAB-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.57
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 158222560) is 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is C.C.COC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)cc1C.Cc1cc(C2=NOC(C)(c3cc(Cl)cc(Cl)c3)C2)ccc1C(=O)O.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

The InChIKey is GDKMJLXGHMSEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3.C18H15Cl2NO3.2CH4/c1-11-6-12(4-5-16(11)18(23)24-3)17-10-19(2,25-22-17)13-7-14(20)9-15(21)8-13;1-10-5-11(3-4-15(10)17(22)23)16-9-18(2,24-21-16)12-6-13(19)8-14(20)7-12;;/h4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23);2*1H4.

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 774.57 g/mol, XLogP of 11.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 158222560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).