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

C32H25ClN2O5 — CID 19126533

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

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 19126533) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
• PubChem CID: 19126533
• Molecular Formula: C32H25ClN2O5
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.15
• IUPAC Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
• SMILES: Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5cccc(Cl)c5)ccc43)c2)cc1
• InChI: InChI=1S/C32H25ClN2O5/c1-20-8-10-21(11-9-20)18-37-24-6-2-4-22(14-24)31-27-13-12-26(16-29(27)40-32(35)28(31)17-34)39-30(36)19-38-25-7-3-5-23(33)15-25/h2-16,31H,18-19,35H2,1H3
• InChIKey: SAMASQVLLJXPCJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	6.43
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-(3-chlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (CID 19126533) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5cccc(Cl)c5)ccc43)c2)cc1.

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

The InChIKey is SAMASQVLLJXPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c1-20-8-10-21(11-9-20)18-37-24-6-2-4-22(14-24)31-27-13-12-26(16-29(27)40-32(35)28(31)17-34)39-30(36)19-38-25-7-3-5-23(33)15-25/h2-16,31H,18-19,35H2,1H3.

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

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 553.01 g/mol, XLogP of 6.43, 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-(3-chlorophenoxy)acetate is sourced from PubChem (CID 19126533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).