[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate

C32H24Cl2N2O5 — CID 19126476

About [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 19126476) has the molecular formula C32H24Cl2N2O5 and a molecular weight of 587.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
• PubChem CID: 19126476
• Molecular Formula: C32H24Cl2N2O5
• Molecular Weight: 587.46 g/mol
• Exact Mass: 586.11
• IUPAC Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
• SMILES: Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5ccc(Cl)cc5Cl)ccc43)c2)cc1
• InChI: InChI=1S/C32H24Cl2N2O5/c1-19-5-7-20(8-6-19)17-38-23-4-2-3-21(13-23)31-25-11-10-24(15-29(25)41-32(36)26(31)16-35)40-30(37)18-39-28-12-9-22(33)14-27(28)34/h2-15,31H,17-18,36H2,1H3
• InChIKey: UHACFTUOPUWAIC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.46
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate (CID 19126476) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5ccc(Cl)cc5Cl)ccc43)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?

The InChIKey is UHACFTUOPUWAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O5/c1-19-5-7-20(8-6-19)17-38-23-4-2-3-21(13-23)31-25-11-10-24(15-29(25)41-32(36)26(31)16-35)40-30(37)18-39-28-12-9-22(33)14-27(28)34/h2-15,31H,17-18,36H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 587.46 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 19126476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).