ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate

C32H34ClNO3 — CID 149335806

About ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate

ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate (PubChem CID 149335806) has the molecular formula C32H34ClNO3 and a molecular weight of 516.08 g/mol. Its IUPAC name is ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
• PubChem CID: 149335806
• Molecular Formula: C32H34ClNO3
• Molecular Weight: 516.08 g/mol
• Exact Mass: 515.22
• IUPAC Name: ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3CC(C)CCc3cccc(Cl)c3)cc2)cc1
• InChI: InChI=1S/C32H34ClNO3/c1-4-36-31(35)19-12-24-10-13-26(14-11-24)27-15-17-28(18-16-27)32-30(23(3)34-37-32)20-22(2)8-9-25-6-5-7-29(33)21-25/h5-7,10-11,13-18,21-22H,4,8-9,12,19-20H2,1-3H3
• InChIKey: YDFCRTTWOPGKJZ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.08
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?

The IUPAC name of ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate (CID 149335806) is ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?

The canonical SMILES for ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(-c3onc(C)c3CC(C)CCc3cccc(Cl)c3)cc2)cc1.

What is the InChIKey of ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?

The InChIKey is YDFCRTTWOPGKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO3/c1-4-36-31(35)19-12-24-10-13-26(14-11-24)27-15-17-28(18-16-27)32-30(23(3)34-37-32)20-22(2)8-9-25-6-5-7-29(33)21-25/h5-7,10-11,13-18,21-22H,4,8-9,12,19-20H2,1-3H3.

What are the key properties of ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate?

ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate has a molecular weight of 516.08 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate is sourced from PubChem (CID 149335806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).