ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate

C31H33FN2O4 — CID 22337556

About ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate

ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate (PubChem CID 22337556) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate
• PubChem CID: 22337556
• Molecular Formula: C31H33FN2O4
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.24
• IUPAC Name: ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccc(C)cc3)oc2C)cc1)NCc1ccc(F)cc1
• InChI: InChI=1S/C31H33FN2O4/c1-4-36-31(35)29(33-20-24-7-13-26(32)14-8-24)19-23-9-15-27(16-10-23)37-18-17-28-22(3)38-30(34-28)25-11-5-21(2)6-12-25/h5-16,29,33H,4,17-20H2,1-3H3
• InChIKey: YHQRNIPUXHMQRX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate (CID 22337556) is ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate.

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

The canonical SMILES for ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccc(C)cc3)oc2C)cc1)NCc1ccc(F)cc1.

What is the InChIKey of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate?

The InChIKey is YHQRNIPUXHMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-4-36-31(35)29(33-20-24-7-13-26(32)14-8-24)19-23-9-15-27(16-10-23)37-18-17-28-22(3)38-30(34-28)25-11-5-21(2)6-12-25/h5-16,29,33H,4,17-20H2,1-3H3.

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

ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate has a molecular weight of 516.61 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22337556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).