[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

C33H26BrClN2O6 — CID 19127510

About [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 19127510) has the molecular formula C33H26BrClN2O6 and a molecular weight of 661.94 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
• PubChem CID: 19127510
• Molecular Formula: C33H26BrClN2O6
• Molecular Weight: 661.94 g/mol
• Exact Mass: 660.07
• IUPAC Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C33H26BrClN2O6/c1-2-39-30-15-20(7-14-28(30)41-18-21-5-3-4-6-27(21)35)32-25-13-12-24(16-29(25)43-33(37)26(32)17-36)42-31(38)19-40-23-10-8-22(34)9-11-23/h3-16,32H,2,18-19,37H2,1H3
• InChIKey: ZKQCYIKYVLMGMS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.94
LogP ≤ 5	7.28
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-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?

The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 19127510) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

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

The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)ccc1OCc1ccccc1Cl.

What is the InChIKey of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?

The InChIKey is ZKQCYIKYVLMGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrClN2O6/c1-2-39-30-15-20(7-14-28(30)41-18-21-5-3-4-6-27(21)35)32-25-13-12-24(16-29(25)43-33(37)26(32)17-36)42-31(38)19-40-23-10-8-22(34)9-11-23/h3-16,32H,2,18-19,37H2,1H3.

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 661.94 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 19127510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).