ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C30H28FN3O3 — CID 123826549

About ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 123826549) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 123826549
• Molecular Formula: C30H28FN3O3
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.21
• IUPAC Name: ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4oncc4N/C(C)=N/Cc4ccccc4F)cc3)cc2)CC1
• InChI: InChI=1S/C30H28FN3O3/c1-3-36-29(35)30(16-17-30)25-14-12-22(13-15-25)21-8-10-23(11-9-21)28-27(19-33-37-28)34-20(2)32-18-24-6-4-5-7-26(24)31/h4-15,19H,3,16-18H2,1-2H3,(H,32,34)
• InChIKey: RWOMMZGTNVZHFL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 123826549) is ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4oncc4N/C(C)=N/Cc4ccccc4F)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is RWOMMZGTNVZHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-3-36-29(35)30(16-17-30)25-14-12-22(13-15-25)21-8-10-23(11-9-21)28-27(19-33-37-28)34-20(2)32-18-24-6-4-5-7-26(24)31/h4-15,19H,3,16-18H2,1-2H3,(H,32,34).

What are the key properties of ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[[N-[(2-fluorophenyl)methyl]-C-methylcarbonimidoyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123826549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).