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

C30H31FN2O4 — CID 10195956

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

ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (PubChem CID 10195956) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
• PubChem CID: 10195956
• Molecular Formula: C30H31FN2O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NCc1ccc(F)cc1
• InChI: InChI=1S/C30H31FN2O4/c1-3-35-30(34)28(32-20-23-9-13-25(31)14-10-23)19-22-11-15-26(16-12-22)36-18-17-27-21(2)37-29(33-27)24-7-5-4-6-8-24/h4-16,28,32H,3,17-20H2,1-2H3
• InChIKey: ASJDAHYLLWPBBR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.67
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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (CID 10195956) is ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NCc1ccc(F)cc1.

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

The InChIKey is ASJDAHYLLWPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-3-35-30(34)28(32-20-23-9-13-25(31)14-10-23)19-22-11-15-26(16-12-22)36-18-17-27-21(2)37-29(33-27)24-7-5-4-6-8-24/h4-16,28,32H,3,17-20H2,1-2H3.

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

ethyl 2-[(4-fluorophenyl)methylamino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 502.59 g/mol, XLogP of 5.67, 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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 10195956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).