[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

C29H26Cl2N2O6 — CID 19123951

About [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (PubChem CID 19123951) has the molecular formula C29H26Cl2N2O6 and a molecular weight of 569.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 19123951
• Molecular Formula: C29H26Cl2N2O6
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.12
• IUPAC Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• SMILES: CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)cc1OCC
• InChI: InChI=1S/C29H26Cl2N2O6/c1-4-35-23-10-7-16(13-25(23)36-5-2)26-19-9-8-18(14-24(19)39-28(33)20(26)15-32)38-29(34)17-11-21(30)27(37-6-3)22(31)12-17/h7-14,26H,4-6,33H2,1-3H3
• InChIKey: NQNAVYVECQBFLE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	6.63
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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (CID 19123951) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)cc1OCC.

What is the InChIKey of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The InChIKey is NQNAVYVECQBFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O6/c1-4-35-23-10-7-16(13-25(23)36-5-2)26-19-9-8-18(14-24(19)39-28(33)20(26)15-32)38-29(34)17-11-21(30)27(37-6-3)22(31)12-17/h7-14,26H,4-6,33H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 569.44 g/mol, XLogP of 6.63, 9 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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 19123951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).