ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate

C25H24FIN2O5 — CID 5136982

About ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 5136982) has the molecular formula C25H24FIN2O5 and a molecular weight of 578.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 5136982
• Molecular Formula: C25H24FIN2O5
• Molecular Weight: 578.38 g/mol
• Exact Mass: 578.07
• IUPAC Name: ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(I)c(OCc2ccccc2F)c(OCC)c1
• InChI: InChI=1S/C25H24FIN2O5/c1-4-31-20-11-16(10-19(27)23(20)33-13-15-8-6-7-9-18(15)26)22-17(12-28)24(29)34-14(3)21(22)25(30)32-5-2/h6-11,22H,4-5,13,29H2,1-3H3
• InChIKey: BBGWNVRVCDJIKU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.38
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate (CID 5136982) is ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(I)c(OCc2ccccc2F)c(OCC)c1.

What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is BBGWNVRVCDJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN2O5/c1-4-31-20-11-16(10-19(27)23(20)33-13-15-8-6-7-9-18(15)26)22-17(12-28)24(29)34-14(3)21(22)25(30)32-5-2/h6-11,22H,4-5,13,29H2,1-3H3.

What are the key properties of ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate?

ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 578.38 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5136982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).