[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C26H18ClFN2O3 — CID 19124082

About [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19124082) has the molecular formula C26H18ClFN2O3 and a molecular weight of 460.89 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 19124082
• Molecular Formula: C26H18ClFN2O3
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.10
• IUPAC Name: [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C26H18ClFN2O3/c1-15-5-7-16(8-6-15)9-12-23(31)32-17-10-11-18-22(13-17)33-26(30)19(14-29)24(18)25-20(27)3-2-4-21(25)28/h2-13,24H,30H2,1H3/b12-9+
• InChIKey: WACZHOWFGVLWJG-FMIVXFBMSA-N
• XLogP: 5.62
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	5.62
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-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 19124082) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)cc1.

What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The InChIKey is WACZHOWFGVLWJG-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H18ClFN2O3/c1-15-5-7-16(8-6-15)9-12-23(31)32-17-10-11-18-22(13-17)33-26(30)19(14-29)24(18)25-20(27)3-2-4-21(25)28/h2-13,24H,30H2,1H3/b12-9+.

What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 460.89 g/mol, XLogP of 5.62, 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-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19124082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).