[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate

C27H20Cl2N2O5 — CID 19124167

About [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19124167) has the molecular formula C27H20Cl2N2O5 and a molecular weight of 523.37 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
• PubChem CID: 19124167
• Molecular Formula: C27H20Cl2N2O5
• Molecular Weight: 523.37 g/mol
• Exact Mass: 522.07
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)cc1OC
• InChI: InChI=1S/C27H20Cl2N2O5/c1-3-10-34-22-9-4-15(11-24(22)33-2)25-19-8-6-17(13-23(19)36-26(31)20(25)14-30)35-27(32)18-7-5-16(28)12-21(18)29/h3-9,11-13,25H,1,10,31H2,2H3
• InChIKey: WWHQYOJVMFRAMI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.37
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19124167) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?

The InChIKey is WWHQYOJVMFRAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5/c1-3-10-34-22-9-4-15(11-24(22)33-2)25-19-8-6-17(13-23(19)36-26(31)20(25)14-30)35-27(32)18-7-5-16(28)12-21(18)29/h3-9,11-13,25H,1,10,31H2,2H3.

What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 523.37 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19124167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).