[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate

C28H24Cl2N2O4 — CID 19122208

About [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 19122208) has the molecular formula C28H24Cl2N2O4 and a molecular weight of 523.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
• PubChem CID: 19122208
• Molecular Formula: C28H24Cl2N2O4
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.11
• IUPAC Name: [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
• SMILES: CC(Oc1ccc(C(C)C)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H24Cl2N2O4/c1-15(2)17-4-7-19(8-5-17)34-16(3)28(33)35-20-9-11-22-25(13-20)36-27(32)23(14-31)26(22)21-10-6-18(29)12-24(21)30/h4-13,15-16,26H,32H2,1-3H3
• InChIKey: DFJJSKOUPWBTDH-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate (CID 19122208) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate.

What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate is CC(Oc1ccc(C(C)C)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

The InChIKey is DFJJSKOUPWBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4/c1-15(2)17-4-7-19(8-5-17)34-16(3)28(33)35-20-9-11-22-25(13-20)36-27(32)23(14-31)26(22)21-10-6-18(29)12-24(21)30/h4-13,15-16,26H,32H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 523.42 g/mol, XLogP of 6.71, 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-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 19122208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).