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

C28H20Cl2N2O4 — CID 19122644

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

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 19122644) has the molecular formula C28H20Cl2N2O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 19122644
• Molecular Formula: C28H20Cl2N2O4
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.08
• IUPAC Name: [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)cc1
• InChI: InChI=1S/C28H20Cl2N2O4/c1-2-13-34-20-8-4-18(5-9-20)27-22-11-10-21(15-25(22)36-28(32)23(27)16-31)35-26(33)12-6-17-3-7-19(29)14-24(17)30/h2-12,14-15,27H,1,13,32H2/b12-6+
• InChIKey: MDOSQIWOTINGRW-WUXMJOGZSA-N
• XLogP: 6.40
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 19122644) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc32)cc1.

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

The InChIKey is MDOSQIWOTINGRW-WUXMJOGZSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4/c1-2-13-34-20-8-4-18(5-9-20)27-22-11-10-21(15-25(22)36-28(32)23(27)16-31)35-26(33)12-6-17-3-7-19(29)14-24(17)30/h2-12,14-15,27H,1,13,32H2/b12-6+.

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

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 519.38 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19122644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).