[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate

C33H27ClN2O6 — CID 19127154

About [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate (PubChem CID 19127154) has the molecular formula C33H27ClN2O6 and a molecular weight of 583.04 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
• PubChem CID: 19127154
• Molecular Formula: C33H27ClN2O6
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.16
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
• SMILES: CCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1
• InChI: InChI=1S/C33H27ClN2O6/c1-3-39-24-6-4-5-22(15-24)33(37)41-25-12-13-26-29(17-25)42-32(36)27(18-35)31(26)21-9-14-28(30(16-21)38-2)40-19-20-7-10-23(34)11-8-20/h4-17,31H,3,19,36H2,1-2H3
• InChIKey: HLPOZUVPBYGQHA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	6.76
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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate?

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate (CID 19127154) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate.

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

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate is CCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1.

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

The InChIKey is HLPOZUVPBYGQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O6/c1-3-39-24-6-4-5-22(15-24)33(37)41-25-12-13-26-29(17-25)42-32(36)27(18-35)31(26)21-9-14-28(30(16-21)38-2)40-19-20-7-10-23(34)11-8-20/h4-17,31H,3,19,36H2,1-2H3.

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate has a molecular weight of 583.04 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate is sourced from PubChem (CID 19127154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).