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

C27H21ClN2O5 — CID 19122725

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

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 19122725) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
• PubChem CID: 19122725
• Molecular Formula: C27H21ClN2O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.11
• IUPAC Name: [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
• SMILES: COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4Cl)ccc32)cc1OC
• InChI: InChI=1S/C27H21ClN2O5/c1-32-22-11-7-17(13-24(22)33-2)26-19-10-9-18(14-23(19)35-27(30)20(26)15-29)34-25(31)12-8-16-5-3-4-6-21(16)28/h3-14,26H,30H2,1-2H3/b12-8+
• InChIKey: NHDLIJDKUNNDJX-XYOKQWHBSA-N
• XLogP: 5.19
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	5.19
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 19122725) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4Cl)ccc32)cc1OC.

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

The InChIKey is NHDLIJDKUNNDJX-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-32-22-11-7-17(13-24(22)33-2)26-19-10-9-18(14-23(19)35-27(30)20(26)15-29)34-25(31)12-8-16-5-3-4-6-21(16)28/h3-14,26H,30H2,1-2H3/b12-8+.

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

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 488.93 g/mol, XLogP of 5.19, 6 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-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19122725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).