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

C28H23ClN2O5 — CID 19122962

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

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19122962) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 19122962
• Molecular Formula: C28H23ClN2O5
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.13
• IUPAC Name: [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)cc1OC
• InChI: InChI=1S/C28H23ClN2O5/c1-3-34-23-12-7-18(14-25(23)33-2)27-21-11-10-20(15-24(21)36-28(31)22(27)16-30)35-26(32)13-6-17-4-8-19(29)9-5-17/h4-15,27H,3,31H2,1-2H3/b13-6+
• InChIKey: JPYJISDJEWMIOY-AWNIVKPZSA-N
• XLogP: 5.58
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	5.58
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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19122962) is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)cc1OC.

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

The InChIKey is JPYJISDJEWMIOY-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-3-34-23-12-7-18(14-25(23)33-2)27-21-11-10-20(15-24(21)36-28(31)22(27)16-30)35-26(32)13-6-17-4-8-19(29)9-5-17/h4-15,27H,3,31H2,1-2H3/b13-6+.

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

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 502.95 g/mol, XLogP of 5.58, 7 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-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19122962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).