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

C30H28Cl2N2O6 — CID 19124830

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (PubChem CID 19124830) has the molecular formula C30H28Cl2N2O6 and a molecular weight of 583.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 19124830
• Molecular Formula: C30H28Cl2N2O6
• Molecular Weight: 583.47 g/mol
• Exact Mass: 582.13
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• SMILES: CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCC(C)C)c(OC)c2)cc1Cl
• InChI: InChI=1S/C30H28Cl2N2O6/c1-5-37-28-22(31)10-18(11-23(28)32)30(35)39-19-7-8-20-25(13-19)40-29(34)21(14-33)27(20)17-6-9-24(26(12-17)36-4)38-15-16(2)3/h6-13,16,27H,5,15,34H2,1-4H3
• InChIKey: PJJKTMJTDKNANW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	6.87
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-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (CID 19124830) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCC(C)C)c(OC)c2)cc1Cl.

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

The InChIKey is PJJKTMJTDKNANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N2O6/c1-5-37-28-22(31)10-18(11-23(28)32)30(35)39-19-7-8-20-25(13-19)40-29(34)21(14-33)27(20)17-6-9-24(26(12-17)36-4)38-15-16(2)3/h6-13,16,27H,5,15,34H2,1-4H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 583.47 g/mol, XLogP of 6.87, 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-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 19124830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).