[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C25H16Cl2N2O3 — CID 19121446

About [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19121446) has the molecular formula C25H16Cl2N2O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 19121446
• Molecular Formula: C25H16Cl2N2O3
• Molecular Weight: 463.32 g/mol
• Exact Mass: 462.05
• IUPAC Name: [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc2C1c1ccccc1Cl
• InChI: InChI=1S/C25H16Cl2N2O3/c26-16-8-5-15(6-9-16)7-12-23(30)31-17-10-11-19-22(13-17)32-25(29)20(14-28)24(19)18-3-1-2-4-21(18)27/h1-13,24H,29H2/b12-7+
• InChIKey: OIJRNOJMWKWQJU-KPKJPENVSA-N
• XLogP: 5.83
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.32
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19121446) is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc2C1c1ccccc1Cl.

What is the InChIKey of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is OIJRNOJMWKWQJU-KPKJPENVSA-N. The full InChI is InChI=1S/C25H16Cl2N2O3/c26-16-8-5-15(6-9-16)7-12-23(30)31-17-10-11-19-22(13-17)32-25(29)20(14-28)24(19)18-3-1-2-4-21(18)27/h1-13,24H,29H2/b12-7+.

What are the key properties of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 463.32 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19121446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).