[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate

C32H25FN2O6 — CID 19127271

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19127271) has the molecular formula C32H25FN2O6 and a molecular weight of 552.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
• PubChem CID: 19127271
• Molecular Formula: C32H25FN2O6
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.17
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C32H25FN2O6/c1-37-29-15-21(9-14-27(29)39-18-20-7-10-22(33)11-8-20)31-25-13-12-24(16-28(25)41-32(35)26(31)17-34)40-30(36)19-38-23-5-3-2-4-6-23/h2-16,31H,18-19,35H2,1H3
• InChIKey: OFHFCGSRQCVFRJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate (CID 19127271) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)ccc1OCc1ccc(F)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

The InChIKey is OFHFCGSRQCVFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O6/c1-37-29-15-21(9-14-27(29)39-18-20-7-10-22(33)11-8-20)31-25-13-12-24(16-28(25)41-32(35)26(31)17-34)40-30(36)19-38-23-5-3-2-4-6-23/h2-16,31H,18-19,35H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate?

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 552.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19127271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).