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

C25H15Cl2N3O5 — CID 19122085

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

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 19122085) has the molecular formula C25H15Cl2N3O5 and a molecular weight of 508.32 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 19122085
• Molecular Formula: C25H15Cl2N3O5
• Molecular Weight: 508.32 g/mol
• Exact Mass: 507.04
• IUPAC Name: [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H15Cl2N3O5/c26-16-5-1-14(21(27)11-16)4-10-23(31)34-18-8-9-19-22(12-18)35-25(29)20(13-28)24(19)15-2-6-17(7-3-15)30(32)33/h1-12,24H,29H2/b10-4+
• InChIKey: FKZHOZDPSJXQEZ-ONNFQVAWSA-N
• XLogP: 5.74
• TPSA: 128.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.32
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 19122085) is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is N#CC1=C(N)Oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FKZHOZDPSJXQEZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C25H15Cl2N3O5/c26-16-5-1-14(21(27)11-16)4-10-23(31)34-18-8-9-19-22(12-18)35-25(29)20(13-28)24(19)15-2-6-17(7-3-15)30(32)33/h1-12,24H,29H2/b10-4+.

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

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 508.32 g/mol, XLogP of 5.74, 5 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-(4-nitrophenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19122085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).