2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate

C62H67BrN2O10 — CID 159391916

About 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate

2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate (PubChem CID 159391916) has the molecular formula C62H67BrN2O10 and a molecular weight of 1080.13 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate.

Molecular Properties

• Compound Name: 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate
• PubChem CID: 159391916
• Molecular Formula: C62H67BrN2O10
• Molecular Weight: 1080.13 g/mol
• Exact Mass: 1078.40
• IUPAC Name: 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate
• SMILES: CCCCOc1ccc(C)cc1-c1ccc(CBr)cc1.CCCCOc1ccc(C)cc1-c1ccc(COc2ccc(C(CC(=O)OC)c3ncco3)cc2)cc1.COC(=O)CC(c1ccc(O)cc1)c1ncco1
• InChI: InChI=1S/C31H33NO5.C18H21BrO.C13H13NO4/c1-4-5-17-35-29-15-6-22(2)19-27(29)24-9-7-23(8-10-24)21-37-26-13-11-25(12-14-26)28(20-30(33)34-3)31-32-16-18-36-31;1-3-4-11-20-18-10-5-14(2)12-17(18)16-8-6-15(13-19)7-9-16;1-17-12(16)8-11(13-14-6-7-18-13)9-2-4-10(15)5-3-9/h6-16,18-19,28H,4-5,17,20-21H2,1-3H3;5-10,12H,3-4,11,13H2,1-2H3;2-7,11,15H,8H2,1H3
• InChIKey: LMFLPYWMEGGIII-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 152.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.13
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate?

The IUPAC name of 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate (CID 159391916) is 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate.

What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate?

The canonical SMILES for 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate is CCCCOc1ccc(C)cc1-c1ccc(CBr)cc1.CCCCOc1ccc(C)cc1-c1ccc(COc2ccc(C(CC(=O)OC)c3ncco3)cc2)cc1.COC(=O)CC(c1ccc(O)cc1)c1ncco1.

What is the InChIKey of 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate?

The InChIKey is LMFLPYWMEGGIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5.C18H21BrO.C13H13NO4/c1-4-5-17-35-29-15-6-22(2)19-27(29)24-9-7-23(8-10-24)21-37-26-13-11-25(12-14-26)28(20-30(33)34-3)31-32-16-18-36-31;1-3-4-11-20-18-10-5-14(2)12-17(18)16-8-6-15(13-19)7-9-16;1-17-12(16)8-11(13-14-6-7-18-13)9-2-4-10(15)5-3-9/h6-16,18-19,28H,4-5,17,20-21H2,1-3H3;5-10,12H,3-4,11,13H2,1-2H3;2-7,11,15H,8H2,1H3.

What are the key properties of 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate?

2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate has a molecular weight of 1080.13 g/mol, XLogP of 14.91, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate is sourced from PubChem (CID 159391916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).