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

C26H18Cl2N2O4 — CID 19122648

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

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19122648) has the molecular formula C26H18Cl2N2O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
• PubChem CID: 19122648
• Molecular Formula: C26H18Cl2N2O4
• Molecular Weight: 493.35 g/mol
• Exact Mass: 492.06
• IUPAC Name: [2-amino-3-cyano-4-(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)cc1
• InChI: InChI=1S/C26H18Cl2N2O4/c1-2-11-32-17-6-3-15(4-7-17)24-20-10-8-18(13-23(20)34-25(30)21(24)14-29)33-26(31)19-9-5-16(27)12-22(19)28/h2-10,12-13,24H,1,11,30H2
• InChIKey: QVRWPKCRFQIENM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.35
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19122648) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(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)cc1.

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

The InChIKey is QVRWPKCRFQIENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O4/c1-2-11-32-17-6-3-15(4-7-17)24-20-10-8-18(13-23(20)34-25(30)21(24)14-29)33-26(31)19-9-5-16(27)12-22(19)28/h2-10,12-13,24H,1,11,30H2.

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

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 493.35 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19122648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).