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

C32H24ClFN2O6 — CID 19127253

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 19127253) has the molecular formula C32H24ClFN2O6 and a molecular weight of 587.00 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
• PubChem CID: 19127253
• Molecular Formula: C32H24ClFN2O6
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.13
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C32H24ClFN2O6/c1-38-29-13-19(9-12-27(29)40-17-20-5-2-3-8-26(20)34)31-24-11-10-23(15-28(24)42-32(36)25(31)16-35)41-30(37)18-39-22-7-4-6-21(33)14-22/h2-15,31H,17-18,36H2,1H3
• InChIKey: OIUKWMQLUYNXJW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	6.27
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-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (CID 19127253) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)ccc1OCc1ccccc1F.

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

The InChIKey is OIUKWMQLUYNXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN2O6/c1-38-29-13-19(9-12-27(29)40-17-20-5-2-3-8-26(20)34)31-24-11-10-23(15-28(24)42-32(36)25(31)16-35)41-30(37)18-39-22-7-4-6-21(33)14-22/h2-15,31H,17-18,36H2,1H3.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 587.00 g/mol, XLogP of 6.27, 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-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 19127253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).