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

C31H31ClN2O6 — CID 19124978

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate (PubChem CID 19124978) has the molecular formula C31H31ClN2O6 and a molecular weight of 563.05 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
• PubChem CID: 19124978
• Molecular Formula: C31H31ClN2O6
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.19
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4Cl)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C31H31ClN2O6/c1-4-36-28-15-20(9-12-26(28)37-14-13-19(2)3)30-22-11-10-21(16-27(22)40-31(34)23(30)17-33)39-29(35)18-38-25-8-6-5-7-24(25)32/h5-12,15-16,19,30H,4,13-14,18,34H2,1-3H3
• InChIKey: XCKGDJLLVWIKBS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	6.37
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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate (CID 19124978) is [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4Cl)ccc32)ccc1OCCC(C)C.

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

The InChIKey is XCKGDJLLVWIKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O6/c1-4-36-28-15-20(9-12-26(28)37-14-13-19(2)3)30-22-11-10-21(16-27(22)40-31(34)23(30)17-33)39-29(35)18-38-25-8-6-5-7-24(25)32/h5-12,15-16,19,30H,4,13-14,18,34H2,1-3H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate has a molecular weight of 563.05 g/mol, XLogP of 6.37, 11 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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 19124978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).