5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate

C83H72BrN3O16 — CID 161462431

About 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate

5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate (PubChem CID 161462431) has the molecular formula C83H72BrN3O16 and a molecular weight of 1447.40 g/mol. Its IUPAC name is 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate.

Molecular Properties

• Compound Name: 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate
• PubChem CID: 161462431
• Molecular Formula: C83H72BrN3O16
• Molecular Weight: 1447.40 g/mol
• Exact Mass: 1445.41
• IUPAC Name: 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate
• SMILES: COC(=O)c1cc(-c2onc(C)c2-c2ccc(OC)cc2)c(O)cc1O.COC(=O)c1cc(-c2onc(C)c2-c2ccc(OC)cc2)c(OCc2ccccc2)cc1OCc1ccccc1.COc1ccc(-c2c(C)noc2-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)cc1
• InChI: InChI=1S/C33H29NO6.C31H26BrNO4.C19H17NO6/c1-22-31(25-14-16-26(36-2)17-15-25)32(40-34-22)27-18-28(33(35)37-3)30(39-21-24-12-8-5-9-13-24)19-29(27)38-20-23-10-6-4-7-11-23;1-21-30(24-13-15-25(34-2)16-14-24)31(37-33-21)26-17-27(32)29(36-20-23-11-7-4-8-12-23)18-28(26)35-19-22-9-5-3-6-10-22;1-10-17(11-4-6-12(24-2)7-5-11)18(26-20-10)13-8-14(19(23)25-3)16(22)9-15(13)21/h4-19H,20-21H2,1-3H3;3-18H,19-20H2,1-2H3;4-9,21-22H,1-3H3
• InChIKey: WBZKOOPGEVLDQH-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 235.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.40
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate?

The IUPAC name of 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate (CID 161462431) is 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate.

What is the SMILES notation for 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate?

The canonical SMILES for 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate is COC(=O)c1cc(-c2onc(C)c2-c2ccc(OC)cc2)c(O)cc1O.COC(=O)c1cc(-c2onc(C)c2-c2ccc(OC)cc2)c(OCc2ccccc2)cc1OCc1ccccc1.COc1ccc(-c2c(C)noc2-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)cc1.

What is the InChIKey of 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate?

The InChIKey is WBZKOOPGEVLDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6.C31H26BrNO4.C19H17NO6/c1-22-31(25-14-16-26(36-2)17-15-25)32(40-34-22)27-18-28(33(35)37-3)30(39-21-24-12-8-5-9-13-24)19-29(27)38-20-23-10-6-4-7-11-23;1-21-30(24-13-15-25(34-2)16-14-24)31(37-33-21)26-17-27(32)29(36-20-23-11-7-4-8-12-23)18-28(26)35-19-22-9-5-3-6-10-22;1-10-17(11-4-6-12(24-2)7-5-11)18(26-20-10)13-8-14(19(23)25-3)16(22)9-15(13)21/h4-19H,20-21H2,1-3H3;3-18H,19-20H2,1-2H3;4-9,21-22H,1-3H3.

What are the key properties of 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate?

5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate has a molecular weight of 1447.40 g/mol, XLogP of 19.04, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-bromo-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-3-methyl-1,2-oxazole;methyl 2,4-dihydroxy-5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]benzoate;methyl 5-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2,4-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 161462431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).