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

C32H24FN3O8 — CID 19127194

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19127194) has the molecular formula C32H24FN3O8 and a molecular weight of 597.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• PubChem CID: 19127194
• Molecular Formula: C32H24FN3O8
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.15
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4[N+](=O)[O-])ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C32H24FN3O8/c1-40-29-14-19(10-13-27(29)41-17-20-6-2-3-7-24(20)33)31-22-12-11-21(15-28(22)44-32(35)23(31)16-34)43-30(37)18-42-26-9-5-4-8-25(26)36(38)39/h2-15,31H,17-18,35H2,1H3
• InChIKey: OGQGEMIJCFDUBP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 156.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19127194) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4[N+](=O)[O-])ccc32)ccc1OCc1ccccc1F.

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

The InChIKey is OGQGEMIJCFDUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O8/c1-40-29-14-19(10-13-27(29)41-17-20-6-2-3-7-24(20)33)31-22-12-11-21(15-28(22)44-32(35)23(31)16-34)43-30(37)18-42-26-9-5-4-8-25(26)36(38)39/h2-15,31H,17-18,35H2,1H3.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 597.56 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19127194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).