[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate

C37H34Cl2N2O6 — CID 19127870

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 19127870) has the molecular formula C37H34Cl2N2O6 and a molecular weight of 673.59 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
• PubChem CID: 19127870
• Molecular Formula: C37H34Cl2N2O6
• Molecular Weight: 673.59 g/mol
• Exact Mass: 672.18
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C37H34Cl2N2O6/c1-5-43-33-16-22(7-15-31(33)45-20-23-6-10-25(38)17-30(23)39)35-28-14-13-27(18-32(28)47-36(41)29(35)19-40)46-34(42)21-44-26-11-8-24(9-12-26)37(2,3)4/h6-18,35H,5,20-21,41H2,1-4H3
• InChIKey: UGXUAGPGSSQBQJ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.59
LogP ≤ 5	8.47
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-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (CID 19127870) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?

The InChIKey is UGXUAGPGSSQBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34Cl2N2O6/c1-5-43-33-16-22(7-15-31(33)45-20-23-6-10-25(38)17-30(23)39)35-28-14-13-27(18-32(28)47-36(41)29(35)19-40)46-34(42)21-44-26-11-8-24(9-12-26)37(2,3)4/h6-18,35H,5,20-21,41H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 673.59 g/mol, XLogP of 8.47, 10 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-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 19127870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).