[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C27H20Cl2N2O5 — CID 19123044

About [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 19123044) has the molecular formula C27H20Cl2N2O5 and a molecular weight of 523.37 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 19123044
• Molecular Formula: C27H20Cl2N2O5
• Molecular Weight: 523.37 g/mol
• Exact Mass: 522.07
• IUPAC Name: [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• SMILES: COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)c1
• InChI: InChI=1S/C27H20Cl2N2O5/c1-33-17-7-9-23(34-2)20(12-17)26-19-8-6-18(13-24(19)36-27(31)21(26)14-30)35-25(32)10-4-15-3-5-16(28)11-22(15)29/h3-13,26H,31H2,1-2H3/b10-4+
• InChIKey: CAXFRJYXKHONCA-ONNFQVAWSA-N
• XLogP: 5.85
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.37
LogP ≤ 5	5.85
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-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 19123044) is [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The canonical SMILES for [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The InChIKey is CAXFRJYXKHONCA-ONNFQVAWSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5/c1-33-17-7-9-23(34-2)20(12-17)26-19-8-6-18(13-24(19)36-27(31)21(26)14-30)35-25(32)10-4-15-3-5-16(28)11-22(15)29/h3-13,26H,31H2,1-2H3/b10-4+.

What are the key properties of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 523.37 g/mol, XLogP of 5.85, 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-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19123044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).