ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate

C22H31FINO7 — CID 178095867

About ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate

ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate (PubChem CID 178095867) has the molecular formula C22H31FINO7 and a molecular weight of 567.39 g/mol. Its IUPAC name is ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
• PubChem CID: 178095867
• Molecular Formula: C22H31FINO7
• Molecular Weight: 567.39 g/mol
• Exact Mass: 567.11
• IUPAC Name: ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
• SMILES: CCOC(=O)c1c(I)c(F)cc(CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1OC
• InChI: InChI=1S/C22H31FINO7/c1-9-30-19(27)15-16(24)13(23)10-12(17(15)29-8)11-14(18(26)31-21(2,3)4)25-20(28)32-22(5,6)7/h10,14H,9,11H2,1-8H3,(H,25,28)
• InChIKey: DOAWQBFXCNWKMG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.39
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?

The IUPAC name of ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate (CID 178095867) is ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate.

What is the SMILES notation for ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?

The canonical SMILES for ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate is CCOC(=O)c1c(I)c(F)cc(CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1OC.

What is the InChIKey of ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?

The InChIKey is DOAWQBFXCNWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FINO7/c1-9-30-19(27)15-16(24)13(23)10-12(17(15)29-8)11-14(18(26)31-21(2,3)4)25-20(28)32-22(5,6)7/h10,14H,9,11H2,1-8H3,(H,25,28).

What are the key properties of ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate?

ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate has a molecular weight of 567.39 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate is sourced from PubChem (CID 178095867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).